Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556506/Gau-4964.inp" -scrdir="/scratch/webmo-13362/556506/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 4965. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 29-Dec-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF=(PCM,Solvent=W ater) Geom=Connectivity FREQ ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=2,72=1,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/5=1,11=1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- C9H11O3(-1) ethy benzoate saponification TS1 -------------------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 C 6 B8 1 A7 2 D6 0 C 9 B9 6 A8 1 D7 0 C 10 B10 9 A9 6 D8 0 C 11 B11 10 A10 9 D9 0 C 12 B12 11 A11 10 D10 0 C 13 B13 12 A12 11 D11 0 C 10 B14 11 A13 12 D12 0 H 15 B15 10 A14 11 D13 0 H 14 B16 15 A15 10 D14 0 H 13 B17 12 A16 11 D15 0 H 12 B18 13 A17 14 D16 0 H 11 B19 12 A18 13 D17 0 O 9 B20 10 A19 11 D18 0 O 9 B21 10 A20 11 D19 0 H 22 B22 9 A21 10 D20 0 Variables: B1 1.538 B2 1.09679 B3 1.09473 B4 1.09477 B5 1.37562 B6 1.11327 B7 1.11381 B8 2.18666 B9 1.49307 B10 1.39837 B11 1.38854 B12 1.39509 B13 1.39124 B14 1.39776 B15 1.08089 B16 1.08395 B17 1.08369 B18 1.08393 B19 1.08237 B20 1.22797 B21 1.37327 B22 0.96796 A1 111.35898 A2 110.56927 A3 110.66546 A4 113.23565 A5 107.10538 A6 106.92736 A7 117.71572 A8 91.68415 A9 118.74107 A10 120.67269 A11 120.1685 A12 119.52326 A13 118.8957 A14 119.67903 A15 119.65069 A16 120.22014 A17 120.01986 A18 120.51163 A19 123.5467 A20 112.42006 A21 105.71396 D1 120.31756 D2 -120.25903 D3 -179.66552 D4 55.85115 D5 -55.94636 D6 175.08602 D7 124.56427 D8 -92.1752 D9 -178.3994 D10 0.56851 D11 0.15154 D12 -1.0684 D13 -178.67855 D14 -179.96773 D15 179.78091 D16 -179.53368 D17 -179.58345 D18 11.40458 D19 169.02653 D20 -174.98927 Add virtual bond connecting atoms C9 and O6 Dist= 4.13D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.538 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3756 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1133 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.1138 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0968 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0947 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0948 calculate D2E/DX2 analytically ! ! R8 R(6,9) 2.1867 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.4931 calculate D2E/DX2 analytically ! ! R10 R(9,21) 1.228 calculate D2E/DX2 analytically ! ! R11 R(9,22) 1.3733 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.3984 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3978 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(11,20) 1.0824 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3951 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.3912 calculate D2E/DX2 analytically ! ! R19 R(13,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.3931 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.084 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.0809 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.968 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.2356 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 107.1054 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 106.9274 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 112.4076 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 111.9088 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 104.7076 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.359 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.5693 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.6655 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.1912 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.0936 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.8397 calculate D2E/DX2 analytically ! ! A13 A(1,6,9) 117.7157 calculate D2E/DX2 analytically ! ! A14 A(6,9,10) 91.6842 calculate D2E/DX2 analytically ! ! A15 A(6,9,21) 100.3327 calculate D2E/DX2 analytically ! ! A16 A(6,9,22) 97.4768 calculate D2E/DX2 analytically ! ! A17 A(10,9,21) 123.5467 calculate D2E/DX2 analytically ! ! A18 A(10,9,22) 112.4201 calculate D2E/DX2 analytically ! ! A19 A(21,9,22) 120.1095 calculate D2E/DX2 analytically ! ! A20 A(9,10,11) 118.7411 calculate D2E/DX2 analytically ! ! A21 A(9,10,15) 122.3068 calculate D2E/DX2 analytically ! ! A22 A(11,10,15) 118.8957 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 120.6727 calculate D2E/DX2 analytically ! ! A24 A(10,11,20) 118.8155 calculate D2E/DX2 analytically ! ! A25 A(12,11,20) 120.5116 calculate D2E/DX2 analytically ! ! A26 A(11,12,13) 120.1685 calculate D2E/DX2 analytically ! ! A27 A(11,12,19) 119.8109 calculate D2E/DX2 analytically ! ! A28 A(13,12,19) 120.0199 calculate D2E/DX2 analytically ! ! A29 A(12,13,14) 119.5233 calculate D2E/DX2 analytically ! ! A30 A(12,13,18) 120.2201 calculate D2E/DX2 analytically ! ! A31 A(14,13,18) 120.2556 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 120.3366 calculate D2E/DX2 analytically ! ! A33 A(13,14,17) 120.0124 calculate D2E/DX2 analytically ! ! A34 A(15,14,17) 119.6507 calculate D2E/DX2 analytically ! ! A35 A(10,15,14) 120.3952 calculate D2E/DX2 analytically ! ! A36 A(10,15,16) 119.679 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 119.9242 calculate D2E/DX2 analytically ! ! A38 A(9,22,23) 105.714 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.6655 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -59.348 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 60.0754 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 55.8512 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 176.1687 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) -64.4079 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) -55.9464 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) 64.3712 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) -176.2054 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,9) 175.086 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,9) -63.3627 calculate D2E/DX2 analytically ! ! D12 D(8,1,6,9) 54.1424 calculate D2E/DX2 analytically ! ! D13 D(1,6,9,10) 124.5643 calculate D2E/DX2 analytically ! ! D14 D(1,6,9,21) 0.0 calculate D2E/DX2 analytically ! ! D15 D(1,6,9,22) -122.5628 calculate D2E/DX2 analytically ! ! D16 D(6,9,10,11) -92.1752 calculate D2E/DX2 analytically ! ! D17 D(6,9,10,15) 90.5896 calculate D2E/DX2 analytically ! ! D18 D(21,9,10,11) 11.4046 calculate D2E/DX2 analytically ! ! D19 D(21,9,10,15) -165.8307 calculate D2E/DX2 analytically ! ! D20 D(22,9,10,11) 169.0265 calculate D2E/DX2 analytically ! ! D21 D(22,9,10,15) -8.2087 calculate D2E/DX2 analytically ! ! D22 D(6,9,22,23) 90.065 calculate D2E/DX2 analytically ! ! D23 D(10,9,22,23) -174.9893 calculate D2E/DX2 analytically ! ! D24 D(21,9,22,23) -16.5073 calculate D2E/DX2 analytically ! ! D25 D(9,10,11,12) -178.3994 calculate D2E/DX2 analytically ! ! D26 D(9,10,11,20) 1.75 calculate D2E/DX2 analytically ! ! D27 D(15,10,11,12) -1.0684 calculate D2E/DX2 analytically ! ! D28 D(15,10,11,20) 179.081 calculate D2E/DX2 analytically ! ! D29 D(9,10,15,14) 178.0926 calculate D2E/DX2 analytically ! ! D30 D(9,10,15,16) -1.4474 calculate D2E/DX2 analytically ! ! D31 D(11,10,15,14) 0.8615 calculate D2E/DX2 analytically ! ! D32 D(11,10,15,16) -178.6786 calculate D2E/DX2 analytically ! ! D33 D(10,11,12,13) 0.5685 calculate D2E/DX2 analytically ! ! D34 D(10,11,12,19) -179.7456 calculate D2E/DX2 analytically ! ! D35 D(20,11,12,13) -179.5835 calculate D2E/DX2 analytically ! ! D36 D(20,11,12,19) 0.1024 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) 0.1515 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,18) 179.7809 calculate D2E/DX2 analytically ! ! D39 D(19,12,13,14) -179.5337 calculate D2E/DX2 analytically ! ! D40 D(19,12,13,18) 0.0957 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,15) -0.3556 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,17) 179.4542 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,15) -179.9849 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,17) -0.175 calculate D2E/DX2 analytically ! ! D45 D(13,14,15,10) -0.1572 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,16) 179.3817 calculate D2E/DX2 analytically ! ! D47 D(17,14,15,10) -179.9677 calculate D2E/DX2 analytically ! ! D48 D(17,14,15,16) -0.4288 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 119 maximum allowed number of steps= 138. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.538005 3 1 0 1.021455 0.000000 1.937465 4 1 0 -0.517379 0.884766 1.922625 5 1 0 -0.516169 -0.884769 1.924360 6 8 0 -1.264026 0.007379 -0.542703 7 1 0 0.597286 -0.880569 -0.327447 8 1 0 0.596675 0.882823 -0.324295 9 6 0 -1.436667 0.174208 -2.716143 10 6 0 -2.249470 -1.075952 -2.791688 11 6 0 -1.593601 -2.292609 -3.003856 12 6 0 -2.312812 -3.475272 -3.113846 13 6 0 -3.704999 -3.460042 -3.025117 14 6 0 -4.366283 -2.251828 -2.829012 15 6 0 -3.645046 -1.065465 -2.714343 16 1 0 -4.166155 -0.129232 -2.572101 17 1 0 -5.448274 -2.229661 -2.767760 18 1 0 -4.267362 -4.382087 -3.114385 19 1 0 -1.789841 -4.411072 -3.274123 20 1 0 -0.513820 -2.297107 -3.078566 21 8 0 -0.250247 0.232112 -3.027532 22 8 0 -2.213149 1.306455 -2.747340 23 1 0 -1.592865 2.049042 -2.774985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538005 0.000000 3 H 2.190237 1.096785 0.000000 4 H 2.178756 1.094726 1.775117 0.000000 5 H 2.180002 1.094768 1.774055 1.769536 0.000000 6 O 1.375624 2.434576 3.372641 2.721237 2.727932 7 H 1.113271 2.147571 2.466809 3.069480 2.512057 8 H 1.113806 2.145590 2.464827 2.507941 3.069079 9 C 3.077628 4.493566 5.265813 4.782066 4.847991 10 C 3.743169 4.996402 5.849916 5.391596 5.028121 11 C 4.101069 5.331427 6.042451 5.960216 5.237383 12 C 5.207941 6.250306 6.979297 6.899243 5.943244 13 C 5.903409 6.820630 7.677140 7.315629 6.426352 14 C 5.669080 6.573126 7.537755 6.872433 6.267916 15 C 4.667894 5.701231 6.674635 5.923442 5.598222 16 H 4.897883 5.853761 6.874895 5.877442 5.840497 17 H 6.505043 7.293469 8.304693 7.484190 6.939049 18 H 6.863852 7.684907 8.526163 8.195949 7.189690 19 H 5.777626 6.768874 7.383873 7.528031 6.409468 20 H 3.875343 5.182030 5.726634 5.927583 5.198459 21 O 3.046711 4.578277 5.130526 5.000137 5.083244 22 O 3.762011 4.996902 5.840965 4.986184 5.431941 23 H 3.799518 5.033654 5.765451 4.957797 5.643613 6 7 8 9 10 6 O 0.000000 7 H 2.073468 0.000000 8 H 2.067924 1.763395 0.000000 9 C 2.186660 3.309893 3.218315 0.000000 10 C 2.683774 3.770236 4.245630 1.493070 0.000000 11 C 3.384647 3.735907 4.696884 2.488492 1.398368 12 C 4.454166 4.792199 5.936304 3.774189 2.421680 13 C 4.913628 5.695679 6.682762 4.295180 2.803023 14 C 4.467127 5.724962 6.382052 3.805396 2.421771 15 C 3.396509 4.871225 5.244077 2.532534 1.397757 16 H 3.543935 5.319150 5.362969 2.750078 2.148995 17 H 5.240531 6.657625 7.224921 4.676991 3.400583 18 H 5.907706 6.610027 7.691732 5.378779 3.886715 19 H 5.221097 5.181286 6.513238 4.632587 3.401033 20 H 3.507716 3.287825 4.350996 2.662780 2.141495 21 O 2.693071 3.040861 2.906578 1.227969 2.400739 22 O 2.729259 4.305519 3.734397 1.373273 2.383097 23 H 3.042960 4.401116 3.487124 1.882249 3.193274 11 12 13 14 15 11 C 0.000000 12 C 1.388544 0.000000 13 C 2.412748 1.395094 0.000000 14 C 2.778489 2.407216 1.391235 0.000000 15 C 2.407930 2.782377 2.415404 1.393122 0.000000 16 H 3.388901 3.863205 3.392961 2.147433 1.080889 17 H 3.862410 3.391526 2.149205 1.083950 2.147053 18 H 3.395164 2.154664 1.083692 2.151564 3.398131 19 H 2.144630 1.083932 2.152740 3.390946 3.866294 20 H 1.082372 2.150742 3.396895 3.860803 3.384402 21 O 2.859961 4.243386 5.056414 4.811561 3.647801 22 O 3.660997 4.796788 5.002227 4.159812 2.770816 23 H 4.347679 5.581326 5.905394 5.117836 3.730319 16 17 18 19 20 16 H 0.000000 17 H 2.468585 0.000000 18 H 4.288484 2.479444 0.000000 19 H 4.947106 4.289417 2.482835 0.000000 20 H 4.277353 4.944693 4.293892 2.476957 0.000000 21 O 3.958829 5.757369 6.118463 4.897991 2.543428 22 O 2.430255 4.792762 6.059210 5.757326 3.997886 23 H 3.377553 5.759473 6.973346 6.482361 4.488375 21 22 23 21 O 0.000000 22 O 2.255150 0.000000 23 H 2.273243 0.967963 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.725449 -0.725950 0.185361 2 6 0 -3.628871 -1.697060 -0.593248 3 1 0 -4.465096 -2.046863 0.024250 4 1 0 -4.041196 -1.209622 -1.482527 5 1 0 -3.060710 -2.572566 -0.923700 6 8 0 -1.666318 -0.256851 -0.556616 7 1 0 -2.396098 -1.253892 1.108496 8 1 0 -3.376398 0.101182 0.549616 9 6 0 -0.380567 1.260354 0.352458 10 6 0 0.836434 0.423649 0.133164 11 6 0 1.250120 -0.441312 1.151073 12 6 0 2.394768 -1.213267 1.003012 13 6 0 3.154119 -1.124574 -0.163953 14 6 0 2.757743 -0.255451 -1.175411 15 6 0 1.607100 0.516203 -1.029261 16 1 0 1.310777 1.196644 -1.815081 17 1 0 3.346695 -0.173704 -2.081723 18 1 0 4.049558 -1.724040 -0.278924 19 1 0 2.700348 -1.882164 1.799320 20 1 0 0.660568 -0.500753 2.056846 21 8 0 -0.928537 1.388188 1.443923 22 8 0 -0.533414 2.225542 -0.612389 23 1 0 -1.294678 2.755194 -0.335085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3658789 0.5745566 0.5087507 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.4732399962 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.14D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 11082252. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1902. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 1420 245. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1902. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 295 243. Error on total polarization charges = 0.02225 SCF Done: E(RB3LYP) = -575.550742750 A.U. after 16 cycles NFock= 16 Conv=0.65D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 390 NBasis= 390 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 390 NOA= 45 NOB= 45 NVA= 345 NVB= 345 **** Warning!!: The largest alpha MO coefficient is 0.18403345D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 2.16D-14 1.39D-09 XBig12= 2.16D-01 1.57D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 2.16D-14 1.39D-09 XBig12= 3.30D-02 4.06D-02. 66 vectors produced by pass 2 Test12= 2.16D-14 1.39D-09 XBig12= 4.04D-04 2.93D-03. 66 vectors produced by pass 3 Test12= 2.16D-14 1.39D-09 XBig12= 1.73D-06 1.54D-04. 66 vectors produced by pass 4 Test12= 2.16D-14 1.39D-09 XBig12= 4.74D-09 5.79D-06. 66 vectors produced by pass 5 Test12= 2.16D-14 1.39D-09 XBig12= 7.65D-12 1.97D-07. 26 vectors produced by pass 6 Test12= 2.16D-14 1.39D-09 XBig12= 1.12D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 422 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14482 -19.07917 -19.00911 -10.29331 -10.18259 Alpha occ. eigenvalues -- -10.17550 -10.17487 -10.17459 -10.17376 -10.17259 Alpha occ. eigenvalues -- -10.16989 -10.13763 -1.07982 -0.98744 -0.89494 Alpha occ. eigenvalues -- -0.86090 -0.76305 -0.74978 -0.70074 -0.64974 Alpha occ. eigenvalues -- -0.60935 -0.57811 -0.55689 -0.52521 -0.48382 Alpha occ. eigenvalues -- -0.46311 -0.45064 -0.44180 -0.43631 -0.42558 Alpha occ. eigenvalues -- -0.42379 -0.39180 -0.39034 -0.36945 -0.35837 Alpha occ. eigenvalues -- -0.35674 -0.34489 -0.33549 -0.31887 -0.30216 Alpha occ. eigenvalues -- -0.26333 -0.25956 -0.25616 -0.18728 -0.18226 Alpha virt. eigenvalues -- -0.03565 -0.01515 0.00315 0.01704 0.02262 Alpha virt. eigenvalues -- 0.02655 0.03931 0.04024 0.04598 0.05096 Alpha virt. eigenvalues -- 0.05690 0.06025 0.06552 0.07329 0.07607 Alpha virt. eigenvalues -- 0.07997 0.08973 0.09707 0.10189 0.10975 Alpha virt. eigenvalues -- 0.12077 0.12547 0.13242 0.13667 0.14477 Alpha virt. eigenvalues -- 0.14529 0.14974 0.15657 0.16463 0.17053 Alpha virt. eigenvalues -- 0.17577 0.17740 0.18214 0.18705 0.18869 Alpha virt. eigenvalues -- 0.19605 0.20262 0.20561 0.20875 0.21701 Alpha virt. eigenvalues -- 0.22249 0.22578 0.23028 0.23135 0.23742 Alpha virt. eigenvalues -- 0.24181 0.24849 0.25047 0.25662 0.26131 Alpha virt. eigenvalues -- 0.26650 0.27190 0.27440 0.29021 0.30094 Alpha virt. eigenvalues -- 0.30692 0.31213 0.31774 0.32686 0.33198 Alpha virt. eigenvalues -- 0.33574 0.34820 0.35067 0.36155 0.37015 Alpha virt. eigenvalues -- 0.37758 0.39283 0.41320 0.42174 0.43332 Alpha virt. eigenvalues -- 0.43815 0.45394 0.46836 0.47527 0.49421 Alpha virt. eigenvalues -- 0.50198 0.50614 0.51379 0.52268 0.52504 Alpha virt. eigenvalues -- 0.53219 0.54270 0.54757 0.55501 0.55996 Alpha virt. eigenvalues -- 0.57807 0.58944 0.59440 0.60419 0.60880 Alpha virt. eigenvalues -- 0.62335 0.62525 0.63569 0.64194 0.64469 Alpha virt. eigenvalues -- 0.65092 0.65282 0.66198 0.67308 0.68306 Alpha virt. eigenvalues -- 0.69069 0.69913 0.70537 0.71041 0.71981 Alpha virt. eigenvalues -- 0.73442 0.74053 0.75041 0.76490 0.76843 Alpha virt. eigenvalues -- 0.77754 0.78380 0.79617 0.80264 0.81301 Alpha virt. eigenvalues -- 0.81995 0.82799 0.83703 0.84006 0.85371 Alpha virt. eigenvalues -- 0.86634 0.88826 0.90336 0.91866 0.92689 Alpha virt. eigenvalues -- 0.95753 0.97362 0.98216 1.00943 1.02177 Alpha virt. eigenvalues -- 1.02642 1.03759 1.05909 1.07628 1.08551 Alpha virt. eigenvalues -- 1.09063 1.10687 1.13651 1.15333 1.17771 Alpha virt. eigenvalues -- 1.18043 1.19093 1.21006 1.21635 1.22657 Alpha virt. eigenvalues -- 1.23246 1.24658 1.25186 1.26219 1.27356 Alpha virt. eigenvalues -- 1.28210 1.28420 1.29979 1.32242 1.32794 Alpha virt. eigenvalues -- 1.33567 1.34711 1.35140 1.36570 1.37065 Alpha virt. eigenvalues -- 1.39109 1.40777 1.43078 1.47727 1.48960 Alpha virt. eigenvalues -- 1.50165 1.51210 1.51948 1.53447 1.56070 Alpha virt. eigenvalues -- 1.56594 1.58742 1.59903 1.62356 1.62568 Alpha virt. eigenvalues -- 1.64721 1.65295 1.67902 1.71601 1.72884 Alpha virt. eigenvalues -- 1.75491 1.75665 1.76597 1.78518 1.78963 Alpha virt. eigenvalues -- 1.80898 1.82201 1.84056 1.88055 1.91598 Alpha virt. eigenvalues -- 1.93804 1.94501 1.98335 2.01422 2.02374 Alpha virt. eigenvalues -- 2.05345 2.06710 2.11395 2.14535 2.16725 Alpha virt. eigenvalues -- 2.17389 2.19789 2.23532 2.23945 2.24651 Alpha virt. eigenvalues -- 2.28179 2.30112 2.34492 2.34885 2.35274 Alpha virt. eigenvalues -- 2.38018 2.40447 2.41960 2.43149 2.49259 Alpha virt. eigenvalues -- 2.52640 2.54359 2.57157 2.60310 2.61729 Alpha virt. eigenvalues -- 2.65692 2.66478 2.67235 2.68620 2.69430 Alpha virt. eigenvalues -- 2.70917 2.72736 2.75038 2.76072 2.77581 Alpha virt. eigenvalues -- 2.78535 2.82184 2.82712 2.84397 2.84590 Alpha virt. eigenvalues -- 2.87618 2.89575 2.90555 2.92800 2.98290 Alpha virt. eigenvalues -- 3.01073 3.03146 3.09491 3.11592 3.12844 Alpha virt. eigenvalues -- 3.14135 3.16093 3.17787 3.19639 3.23219 Alpha virt. eigenvalues -- 3.26397 3.28100 3.29366 3.30090 3.30280 Alpha virt. eigenvalues -- 3.31276 3.31904 3.32121 3.32633 3.40216 Alpha virt. eigenvalues -- 3.42040 3.42413 3.43568 3.44375 3.45185 Alpha virt. eigenvalues -- 3.46802 3.48113 3.48490 3.50741 3.51761 Alpha virt. eigenvalues -- 3.54484 3.55870 3.57366 3.58435 3.58944 Alpha virt. eigenvalues -- 3.60077 3.61028 3.62850 3.64395 3.65131 Alpha virt. eigenvalues -- 3.66926 3.67575 3.72279 3.75983 3.76058 Alpha virt. eigenvalues -- 3.78423 3.82995 3.86284 3.88936 3.90997 Alpha virt. eigenvalues -- 3.93160 3.94494 3.96125 3.97621 4.00487 Alpha virt. eigenvalues -- 4.05939 4.10054 4.12474 4.19089 4.20159 Alpha virt. eigenvalues -- 4.24376 4.25098 4.45070 4.53872 4.56449 Alpha virt. eigenvalues -- 4.65314 4.83018 4.87481 5.05763 5.18299 Alpha virt. eigenvalues -- 5.21344 5.28499 5.31098 5.34203 5.53796 Alpha virt. eigenvalues -- 5.81502 5.83713 6.13663 6.81296 6.86392 Alpha virt. eigenvalues -- 6.91932 6.95525 7.00844 7.04901 7.06292 Alpha virt. eigenvalues -- 7.14525 7.16580 7.22807 7.27952 7.31050 Alpha virt. eigenvalues -- 7.36852 7.40223 7.42436 23.68723 23.94670 Alpha virt. eigenvalues -- 23.96302 24.00798 24.06480 24.06932 24.13556 Alpha virt. eigenvalues -- 24.14134 24.19062 49.99702 50.06551 50.09688 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067714 0.039718 -0.064161 -0.033094 -0.061424 0.100784 2 C 0.039718 5.319908 0.433255 0.405359 0.436620 -0.043258 3 H -0.064161 0.433255 0.597367 -0.034733 -0.035268 0.009854 4 H -0.033094 0.405359 -0.034733 0.607103 -0.039951 -0.003274 5 H -0.061424 0.436620 -0.035268 -0.039951 0.606517 0.000235 6 O 0.100784 -0.043258 0.009854 -0.003274 0.000235 8.875786 7 H 0.403216 -0.038063 -0.002557 0.011657 -0.015612 -0.087476 8 H 0.373052 0.023961 -0.002927 -0.016572 0.011581 -0.074855 9 C -0.132852 -0.146679 -0.002634 0.011363 -0.008574 0.114513 10 C 0.054496 0.068658 0.002253 -0.004603 0.000415 -0.102324 11 C 0.002163 0.014455 -0.000437 0.000290 0.001210 0.053105 12 C 0.011890 0.033970 0.000164 -0.000035 -0.000372 -0.030927 13 C -0.002869 0.000788 -0.000027 -0.000114 0.000455 0.021880 14 C 0.010226 0.001667 0.000031 -0.000253 0.000238 0.023260 15 C -0.014636 -0.019248 -0.000029 -0.002643 0.003685 0.023981 16 H -0.000689 -0.000090 -0.000000 0.000003 -0.000000 0.000293 17 H -0.000042 -0.000028 -0.000000 0.000000 -0.000000 -0.000058 18 H -0.000018 0.000005 0.000000 0.000000 -0.000000 -0.000005 19 H -0.000078 -0.000035 -0.000000 0.000000 -0.000000 -0.000092 20 H -0.001309 0.000872 0.000001 0.000000 -0.000011 -0.001860 21 O -0.008996 0.039782 0.000285 -0.000242 -0.000023 -0.056511 22 O 0.008645 -0.003450 0.000061 -0.000518 0.000197 -0.061938 23 H -0.000863 0.000923 0.000003 0.000004 -0.000004 -0.003805 7 8 9 10 11 12 1 C 0.403216 0.373052 -0.132852 0.054496 0.002163 0.011890 2 C -0.038063 0.023961 -0.146679 0.068658 0.014455 0.033970 3 H -0.002557 -0.002927 -0.002634 0.002253 -0.000437 0.000164 4 H 0.011657 -0.016572 0.011363 -0.004603 0.000290 -0.000035 5 H -0.015612 0.011581 -0.008574 0.000415 0.001210 -0.000372 6 O -0.087476 -0.074855 0.114513 -0.102324 0.053105 -0.030927 7 H 0.774945 -0.097139 0.081168 -0.027651 -0.019646 0.007737 8 H -0.097139 0.780529 -0.126031 0.051620 0.001930 0.000000 9 C 0.081168 -0.126031 7.928612 -1.509510 -0.050073 -0.427299 10 C -0.027651 0.051620 -1.509510 7.915411 -0.489467 0.446890 11 C -0.019646 0.001930 -0.050073 -0.489467 8.621105 -0.740180 12 C 0.007737 0.000000 -0.427299 0.446890 -0.740180 6.688796 13 C -0.003306 0.000702 -0.060667 -0.706476 0.269308 0.074422 14 C -0.001628 0.001816 -0.626618 0.782386 -0.393518 0.573371 15 C -0.016384 0.016968 0.330631 -1.192240 -1.458594 -0.781054 16 H -0.000001 -0.000018 0.000589 -0.118234 0.018133 -0.013326 17 H 0.000000 -0.000000 0.005179 0.018130 -0.008961 0.023262 18 H 0.000000 -0.000000 -0.000186 -0.005581 0.028647 -0.081073 19 H 0.000020 -0.000002 0.004664 0.023049 -0.070092 0.452824 20 H 0.000308 0.000032 -0.004534 -0.126147 0.499806 -0.072916 21 O -0.002430 0.008489 0.235016 0.005703 -0.067653 0.081271 22 O -0.003246 0.010884 -0.083213 0.240275 0.056536 -0.006911 23 H 0.000114 -0.000609 0.078278 -0.051228 0.030622 0.004909 13 14 15 16 17 18 1 C -0.002869 0.010226 -0.014636 -0.000689 -0.000042 -0.000018 2 C 0.000788 0.001667 -0.019248 -0.000090 -0.000028 0.000005 3 H -0.000027 0.000031 -0.000029 -0.000000 -0.000000 0.000000 4 H -0.000114 -0.000253 -0.002643 0.000003 0.000000 0.000000 5 H 0.000455 0.000238 0.003685 -0.000000 -0.000000 -0.000000 6 O 0.021880 0.023260 0.023981 0.000293 -0.000058 -0.000005 7 H -0.003306 -0.001628 -0.016384 -0.000001 0.000000 0.000000 8 H 0.000702 0.001816 0.016968 -0.000018 -0.000000 -0.000000 9 C -0.060667 -0.626618 0.330631 0.000589 0.005179 -0.000186 10 C -0.706476 0.782386 -1.192240 -0.118234 0.018130 -0.005581 11 C 0.269308 -0.393518 -1.458594 0.018133 -0.008961 0.028647 12 C 0.074422 0.573371 -0.781054 -0.013326 0.023262 -0.081073 13 C 5.572241 0.153079 0.410996 0.034531 -0.082595 0.455117 14 C 0.153079 7.107446 -1.753091 -0.084998 0.438370 -0.076931 15 C 0.410996 -1.753091 10.397891 0.499229 -0.053177 0.022413 16 H 0.034531 -0.084998 0.499229 0.552559 -0.005310 -0.000356 17 H -0.082595 0.438370 -0.053177 -0.005310 0.567471 -0.005250 18 H 0.455117 -0.076931 0.022413 -0.000356 -0.005250 0.565162 19 H -0.084286 0.025563 -0.011114 0.000095 -0.000362 -0.005076 20 H 0.041905 -0.020016 0.022552 -0.000390 0.000092 -0.000368 21 O 0.002484 0.008675 0.011515 -0.000053 0.000011 -0.000002 22 O 0.006477 0.069648 -0.122705 0.005740 0.000031 -0.000012 23 H -0.000177 -0.017282 -0.032401 -0.000560 -0.000002 0.000000 19 20 21 22 23 1 C -0.000078 -0.001309 -0.008996 0.008645 -0.000863 2 C -0.000035 0.000872 0.039782 -0.003450 0.000923 3 H -0.000000 0.000001 0.000285 0.000061 0.000003 4 H 0.000000 0.000000 -0.000242 -0.000518 0.000004 5 H -0.000000 -0.000011 -0.000023 0.000197 -0.000004 6 O -0.000092 -0.001860 -0.056511 -0.061938 -0.003805 7 H 0.000020 0.000308 -0.002430 -0.003246 0.000114 8 H -0.000002 0.000032 0.008489 0.010884 -0.000609 9 C 0.004664 -0.004534 0.235016 -0.083213 0.078278 10 C 0.023049 -0.126147 0.005703 0.240275 -0.051228 11 C -0.070092 0.499806 -0.067653 0.056536 0.030622 12 C 0.452824 -0.072916 0.081271 -0.006911 0.004909 13 C -0.084286 0.041905 0.002484 0.006477 -0.000177 14 C 0.025563 -0.020016 0.008675 0.069648 -0.017282 15 C -0.011114 0.022552 0.011515 -0.122705 -0.032401 16 H 0.000095 -0.000390 -0.000053 0.005740 -0.000560 17 H -0.000362 0.000092 0.000011 0.000031 -0.000002 18 H -0.005076 -0.000368 -0.000002 -0.000012 0.000000 19 H 0.566986 -0.005417 0.000086 0.000032 -0.000001 20 H -0.005417 0.549656 0.004253 0.000379 -0.000075 21 O 0.000086 0.004253 8.446992 -0.070726 0.011068 22 O 0.000032 0.000379 -0.070726 8.163909 0.236445 23 H -0.000001 -0.000075 0.011068 0.236445 0.441328 Mulliken charges: 1 1 C 0.249126 2 C -0.569091 3 H 0.099498 4 H 0.100251 5 H 0.100086 6 O -0.757307 7 H 0.035972 8 H 0.036589 9 C 0.388854 10 C 0.724174 11 C -0.298688 12 C -0.245415 13 C -0.103868 14 C -0.221444 15 C -0.282544 16 H 0.112854 17 H 0.103238 18 H 0.103514 19 H 0.103235 20 H 0.113187 21 O -0.648994 22 O -0.446540 23 H 0.303312 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321688 2 C -0.269255 6 O -0.757307 9 C 0.388854 10 C 0.724174 11 C -0.185502 12 C -0.142180 13 C -0.000354 14 C -0.118205 15 C -0.169690 21 O -0.648994 22 O -0.143228 APT charges: 1 1 C -0.284946 2 C -1.435279 3 H 0.633685 4 H 0.395687 5 H 0.208574 6 O -0.669691 7 H 0.143575 8 H 0.286736 9 C 0.228319 10 C -0.366633 11 C -0.452323 12 C -0.520856 13 C -0.493542 14 C -0.589162 15 C -0.387525 16 H 0.362808 17 H 0.663490 18 H 0.800339 19 H 0.612644 20 H 0.303856 21 O -0.511854 22 O -0.709979 23 H 0.782076 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.145366 2 C -0.197333 6 O -0.669691 9 C 0.228319 10 C -0.366633 11 C -0.148467 12 C 0.091788 13 C 0.306797 14 C 0.074328 15 C -0.024717 21 O -0.511854 22 O 0.072097 Electronic spatial extent (au): = 2453.8090 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8881 Y= -0.7118 Z= -0.0850 Tot= 6.9253 Quadrupole moment (field-independent basis, Debye-Ang): XX= -85.3971 YY= -77.8854 ZZ= -82.3491 XY= -7.0166 XZ= -2.2206 YZ= -6.9612 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.5199 YY= 3.9918 ZZ= -0.4719 XY= -7.0166 XZ= -2.2206 YZ= -6.9612 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.5037 YYY= 24.0364 ZZZ= -6.1752 XYY= -1.0845 XXY= 4.6758 XXZ= -4.4742 XZZ= 18.8474 YZZ= -5.3598 YYZ= -0.8685 XYZ= 4.3089 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2352.2715 YYYY= -708.5447 ZZZZ= -458.0707 XXXY= -119.1808 XXXZ= -45.7413 YYYX= -72.0331 YYYZ= -18.6435 ZZZX= -7.0009 ZZZY= -30.7369 XXYY= -493.2059 XXZZ= -461.4540 YYZZ= -213.7260 XXYZ= -26.4026 YYXZ= 12.9898 ZZXY= -5.0490 N-N= 6.814732399962D+02 E-N=-2.723904289502D+03 KE= 5.731877657227D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 222.611 -20.359 185.672 -15.944 -14.168 210.626 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001193571 0.001860665 -0.004993608 2 6 -0.000131568 -0.000377390 -0.000129064 3 1 0.000107531 0.000063566 -0.000075670 4 1 0.000000745 -0.000017320 -0.000111811 5 1 -0.000104478 0.000026478 -0.000142977 6 8 -0.007442468 -0.000268187 0.008004115 7 1 0.000631412 -0.000686763 0.000094886 8 1 0.001094615 -0.000434354 0.000080386 9 6 0.008340780 0.000774995 0.001256555 10 6 -0.001483704 -0.001684971 0.000340905 11 6 -0.000103040 0.001224224 -0.000007025 12 6 -0.000704754 -0.000235748 -0.000092710 13 6 0.000796715 -0.000196885 -0.000017103 14 6 -0.000123171 0.000838781 0.000375323 15 6 0.000939438 -0.000774273 -0.000622516 16 1 -0.000213117 0.000371911 0.000487874 17 1 0.000027708 0.000003457 0.000003464 18 1 0.000014318 0.000033904 0.000020961 19 1 -0.000042043 0.000024082 0.000015403 20 1 -0.000005570 0.000077620 0.000005687 21 8 -0.000096719 0.000813041 -0.006229192 22 8 -0.000385356 -0.001451447 0.001664654 23 1 0.000076296 0.000014616 0.000071464 ------------------------------------------------------------------- Cartesian Forces: Max 0.008340780 RMS 0.002011517 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010904555 RMS 0.001546069 Search for a saddle point. Step number 1 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00566 0.00106 0.00144 0.00317 0.00438 Eigenvalues --- 0.00668 0.01631 0.01723 0.01757 0.02022 Eigenvalues --- 0.02339 0.02417 0.02650 0.02846 0.02910 Eigenvalues --- 0.04368 0.04422 0.05012 0.06120 0.07507 Eigenvalues --- 0.07927 0.09229 0.09864 0.10452 0.10692 Eigenvalues --- 0.11177 0.11539 0.11632 0.11887 0.12335 Eigenvalues --- 0.12582 0.12732 0.13687 0.15838 0.16014 Eigenvalues --- 0.19375 0.19519 0.19591 0.20778 0.22938 Eigenvalues --- 0.23106 0.25969 0.26893 0.26996 0.28365 Eigenvalues --- 0.30842 0.32430 0.32490 0.33472 0.34020 Eigenvalues --- 0.35315 0.35462 0.35673 0.36195 0.36708 Eigenvalues --- 0.38914 0.40620 0.41261 0.45276 0.45656 Eigenvalues --- 0.49936 0.51597 0.71943 Eigenvectors required to have negative eigenvalues: R8 D24 D18 A15 D19 1 -0.87422 -0.18418 0.17264 0.16625 0.16582 D21 D20 D23 D17 A14 1 -0.15714 -0.15032 0.12634 -0.08785 0.08661 RFO step: Lambda0=2.529609640D-04 Lambda=-3.21833034D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07938570 RMS(Int)= 0.00397052 Iteration 2 RMS(Cart)= 0.00758747 RMS(Int)= 0.00020757 Iteration 3 RMS(Cart)= 0.00003753 RMS(Int)= 0.00020718 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90641 -0.00045 0.00000 0.00476 0.00476 2.91117 R2 2.59955 -0.00177 0.00000 -0.00991 -0.00991 2.58964 R3 2.10378 0.00084 0.00000 0.00685 0.00685 2.11063 R4 2.10479 0.00022 0.00000 0.00241 0.00241 2.10720 R5 2.07262 0.00006 0.00000 0.00069 0.00069 2.07331 R6 2.06873 -0.00003 0.00000 0.00048 0.00048 2.06922 R7 2.06881 -0.00003 0.00000 0.00036 0.00036 2.06917 R8 4.13219 0.00214 0.00000 0.22578 0.22578 4.35797 R9 2.82149 0.00076 0.00000 -0.00322 -0.00322 2.81827 R10 2.32053 0.00153 0.00000 -0.00832 -0.00832 2.31220 R11 2.59511 -0.00106 0.00000 -0.01258 -0.01258 2.58253 R12 2.64253 -0.00109 0.00000 -0.00290 -0.00290 2.63963 R13 2.64138 -0.00090 0.00000 0.00015 0.00015 2.64153 R14 2.62397 0.00026 0.00000 0.00245 0.00245 2.62642 R15 2.04539 -0.00000 0.00000 -0.00002 -0.00002 2.04537 R16 2.63635 -0.00055 0.00000 -0.00302 -0.00303 2.63332 R17 2.04833 -0.00004 0.00000 -0.00021 -0.00021 2.04813 R18 2.62905 0.00032 0.00000 0.00325 0.00325 2.63230 R19 2.04788 -0.00004 0.00000 -0.00012 -0.00012 2.04776 R20 2.63262 -0.00065 0.00000 -0.00436 -0.00436 2.62826 R21 2.04837 -0.00003 0.00000 -0.00019 -0.00019 2.04818 R22 2.04258 0.00048 0.00000 0.00115 0.00115 2.04374 R23 1.82918 0.00006 0.00000 0.00054 0.00054 1.82973 A1 1.97633 -0.00101 0.00000 0.00257 0.00256 1.97889 A2 1.86934 -0.00010 0.00000 -0.00988 -0.00990 1.85944 A3 1.86623 0.00002 0.00000 -0.00195 -0.00199 1.86424 A4 1.96188 0.00035 0.00000 0.00401 0.00401 1.96589 A5 1.95318 0.00106 0.00000 0.01057 0.01056 1.96374 A6 1.82749 -0.00033 0.00000 -0.00697 -0.00702 1.82047 A7 1.94358 -0.00007 0.00000 0.00336 0.00336 1.94694 A8 1.92980 -0.00014 0.00000 -0.00182 -0.00183 1.92797 A9 1.93148 -0.00014 0.00000 -0.00298 -0.00299 1.92849 A10 1.88829 0.00009 0.00000 0.00128 0.00128 1.88957 A11 1.88659 0.00018 0.00000 0.00173 0.00174 1.88832 A12 1.88216 0.00009 0.00000 -0.00155 -0.00156 1.88060 A13 2.05453 -0.01090 0.00000 -0.11297 -0.11297 1.94155 A14 1.60019 -0.00284 0.00000 -0.04289 -0.04295 1.55724 A15 1.75114 0.00651 0.00000 0.03558 0.03574 1.78688 A16 1.70129 -0.00323 0.00000 -0.05571 -0.05570 1.64560 A17 2.15630 0.00011 0.00000 0.00900 0.00873 2.16502 A18 1.96210 -0.00051 0.00000 0.00420 0.00281 1.96491 A19 2.09631 -0.00004 0.00000 0.00917 0.00894 2.10525 A20 2.07242 -0.00010 0.00000 -0.00104 -0.00104 2.07138 A21 2.13466 -0.00033 0.00000 -0.00174 -0.00174 2.13291 A22 2.07512 0.00043 0.00000 0.00273 0.00274 2.07786 A23 2.10614 -0.00018 0.00000 -0.00210 -0.00210 2.10404 A24 2.07372 0.00002 0.00000 0.00116 0.00116 2.07488 A25 2.10332 0.00017 0.00000 0.00094 0.00094 2.10426 A26 2.09734 -0.00011 0.00000 -0.00023 -0.00024 2.09710 A27 2.09109 0.00008 0.00000 0.00003 0.00003 2.09112 A28 2.09474 0.00003 0.00000 0.00021 0.00021 2.09496 A29 2.08607 -0.00000 0.00000 0.00097 0.00097 2.08704 A30 2.09824 0.00000 0.00000 0.00002 0.00002 2.09825 A31 2.09886 0.00000 0.00000 -0.00099 -0.00098 2.09787 A32 2.10027 -0.00024 0.00000 -0.00079 -0.00079 2.09948 A33 2.09461 0.00012 0.00000 -0.00015 -0.00016 2.09446 A34 2.08830 0.00012 0.00000 0.00095 0.00094 2.08924 A35 2.10129 0.00011 0.00000 -0.00062 -0.00064 2.10065 A36 2.08879 -0.00005 0.00000 -0.00029 -0.00032 2.08847 A37 2.09307 -0.00005 0.00000 0.00101 0.00097 2.09405 A38 1.84506 -0.00011 0.00000 0.00682 0.00682 1.85187 D1 -3.13575 -0.00031 0.00000 -0.00022 -0.00022 -3.13597 D2 -1.03582 -0.00033 0.00000 0.00239 0.00239 -1.03343 D3 1.04851 -0.00039 0.00000 -0.00263 -0.00263 1.04588 D4 0.97479 -0.00001 0.00000 0.00019 0.00020 0.97499 D5 3.07472 -0.00003 0.00000 0.00280 0.00281 3.07753 D6 -1.12413 -0.00009 0.00000 -0.00223 -0.00221 -1.12634 D7 -0.97645 0.00040 0.00000 0.01347 0.01345 -0.96299 D8 1.12349 0.00038 0.00000 0.01608 0.01606 1.13955 D9 -3.07536 0.00031 0.00000 0.01106 0.01104 -3.06432 D10 3.05583 -0.00007 0.00000 -0.03557 -0.03555 3.02028 D11 -1.10589 -0.00068 0.00000 -0.04367 -0.04368 -1.14956 D12 0.94496 -0.00015 0.00000 -0.04273 -0.04274 0.90222 D13 2.17406 -0.00000 0.00000 -0.08094 -0.08205 2.09201 D14 0.00000 -0.00047 0.00000 -0.08558 -0.08563 -0.08563 D15 -2.13912 -0.00124 0.00000 -0.08819 -0.08704 -2.22616 D16 -1.60876 -0.00379 0.00000 -0.09464 -0.09461 -1.70337 D17 1.58109 -0.00390 0.00000 -0.09359 -0.09355 1.48754 D18 0.19905 0.00218 0.00000 -0.07926 -0.07933 0.11972 D19 -2.89429 0.00207 0.00000 -0.07821 -0.07827 -2.97256 D20 2.95007 0.00097 0.00000 -0.01645 -0.01642 2.93365 D21 -0.14327 0.00085 0.00000 -0.01539 -0.01537 -0.15863 D22 1.57193 0.00339 0.00000 0.03673 0.03665 1.60858 D23 -3.05414 -0.00118 0.00000 -0.03322 -0.03322 -3.08736 D24 -0.28811 -0.00231 0.00000 0.02719 0.02727 -0.26084 D25 -3.11366 -0.00011 0.00000 -0.00169 -0.00169 -3.11534 D26 0.03054 -0.00008 0.00000 -0.00137 -0.00137 0.02918 D27 -0.01865 -0.00002 0.00000 -0.00283 -0.00283 -0.02148 D28 3.12555 0.00001 0.00000 -0.00251 -0.00251 3.12304 D29 3.10830 0.00021 0.00000 0.00381 0.00381 3.11211 D30 -0.02526 -0.00011 0.00000 -0.00972 -0.00971 -0.03497 D31 0.01504 0.00011 0.00000 0.00497 0.00497 0.02000 D32 -3.11853 -0.00021 0.00000 -0.00856 -0.00855 -3.12708 D33 0.00992 -0.00006 0.00000 -0.00033 -0.00033 0.00959 D34 -3.13715 0.00002 0.00000 -0.00001 -0.00001 -3.13716 D35 -3.13432 -0.00008 0.00000 -0.00065 -0.00065 -3.13498 D36 0.00179 -0.00001 0.00000 -0.00034 -0.00033 0.00145 D37 0.00264 0.00005 0.00000 0.00136 0.00136 0.00401 D38 3.13777 0.00008 0.00000 0.00134 0.00134 3.13911 D39 -3.13345 -0.00003 0.00000 0.00104 0.00104 -3.13241 D40 0.00167 -0.00000 0.00000 0.00102 0.00102 0.00269 D41 -0.00621 0.00004 0.00000 0.00076 0.00077 -0.00544 D42 3.13207 0.00005 0.00000 0.00129 0.00129 3.13336 D43 -3.14133 0.00001 0.00000 0.00078 0.00078 -3.14054 D44 -0.00305 0.00002 0.00000 0.00131 0.00131 -0.00175 D45 -0.00274 -0.00011 0.00000 -0.00395 -0.00395 -0.00669 D46 3.13080 0.00021 0.00000 0.00960 0.00961 3.14041 D47 -3.14103 -0.00012 0.00000 -0.00447 -0.00447 3.13769 D48 -0.00748 0.00020 0.00000 0.00908 0.00909 0.00160 Item Value Threshold Converged? Maximum Force 0.010905 0.000450 NO RMS Force 0.001546 0.000300 NO Maximum Displacement 0.370040 0.001800 NO RMS Displacement 0.081770 0.001200 NO Predicted change in Energy=-1.621651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.101374 -0.053568 0.008193 2 6 0 -0.009767 0.014181 1.544497 3 1 0 1.029090 -0.058144 1.889870 4 1 0 -0.428673 0.956835 1.911795 5 1 0 -0.578815 -0.803521 1.998903 6 8 0 -1.384084 0.040542 -0.464816 7 1 0 0.401469 -1.002459 -0.298751 8 1 0 0.560669 0.750433 -0.390166 9 6 0 -1.417204 0.191067 -2.765800 10 6 0 -2.222277 -1.063329 -2.816008 11 6 0 -1.565521 -2.272199 -3.057764 12 6 0 -2.281478 -3.460349 -3.143558 13 6 0 -3.667533 -3.454343 -2.999902 14 6 0 -4.330258 -2.250005 -2.774764 15 6 0 -3.614157 -1.060934 -2.687122 16 1 0 -4.133939 -0.128599 -2.513292 17 1 0 -5.408913 -2.236357 -2.669634 18 1 0 -4.227050 -4.379776 -3.068893 19 1 0 -1.759227 -4.392072 -3.327448 20 1 0 -0.489468 -2.268351 -3.174401 21 8 0 -0.226769 0.252542 -3.041837 22 8 0 -2.194812 1.314747 -2.783454 23 1 0 -1.582659 2.064782 -2.798438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540523 0.000000 3 H 2.195148 1.097149 0.000000 4 H 2.179848 1.094982 1.776439 0.000000 5 H 2.180207 1.094960 1.775622 1.768893 0.000000 6 O 1.370380 2.434499 3.373084 2.720419 2.725952 7 H 1.116897 2.144816 2.464893 3.068302 2.505942 8 H 1.115082 2.147181 2.464098 2.514045 3.069340 9 C 3.079983 4.537712 5.265142 4.841847 4.939078 10 C 3.673413 5.007019 5.807501 5.445199 5.094295 11 C 4.057850 5.369238 6.009420 6.034534 5.357284 12 C 5.127626 6.261860 6.918833 6.964265 6.033465 13 C 5.773334 6.786860 7.583027 7.353466 6.446323 14 C 5.518392 6.515306 7.435434 6.889849 6.241278 15 C 4.540832 5.661634 6.596528 5.947161 5.589132 16 H 4.756585 5.787472 6.785991 5.872695 5.783972 17 H 6.332874 7.209341 8.184227 7.482563 6.868632 18 H 6.723521 7.640399 8.419789 8.228871 7.195955 19 H 5.718181 6.797906 7.333352 7.604659 6.530014 20 H 3.896766 5.263845 5.730434 6.022865 5.377433 21 O 3.067916 4.597647 5.098572 5.007520 5.162195 22 O 3.748075 5.019667 5.841090 5.029185 5.474436 23 H 3.815599 5.053716 5.771333 4.974487 5.678851 6 7 8 9 10 6 O 0.000000 7 H 2.074519 0.000000 8 H 2.071613 1.762479 0.000000 9 C 2.306139 3.289134 3.141418 0.000000 10 C 2.729323 3.636527 4.113299 1.491366 0.000000 11 C 3.479234 3.618486 4.557748 2.484938 1.396832 12 C 4.498579 4.618696 5.778378 3.771274 2.420020 13 C 4.884160 5.464862 6.509112 4.290430 2.799915 14 C 4.388896 5.484182 6.213703 3.800631 2.419398 15 C 3.335433 4.672578 5.097669 2.529881 1.397837 16 H 3.433156 5.122280 5.226825 2.747107 2.149375 17 H 5.122961 6.395633 7.053566 4.672833 3.398833 18 H 5.865397 6.364208 7.511117 5.373984 3.883540 19 H 5.289940 5.033000 6.360417 4.630075 3.399487 20 H 3.670582 3.265825 4.238845 2.660147 2.140829 21 O 2.832906 3.081271 2.810571 1.223565 2.400951 22 O 2.767121 4.275964 3.693095 1.366617 2.378458 23 H 3.095605 4.426417 3.481543 1.881290 3.192883 11 12 13 14 15 11 C 0.000000 12 C 1.389840 0.000000 13 C 2.412315 1.393493 0.000000 14 C 2.779272 2.407996 1.392954 0.000000 15 C 2.408619 2.782366 2.414350 1.390817 0.000000 16 H 3.389430 3.863859 3.393360 2.146455 1.081498 17 H 3.863106 3.391697 2.150574 1.083851 2.145477 18 H 3.394958 2.153178 1.083627 2.152461 3.396483 19 H 2.145720 1.083822 2.151337 3.391771 3.866169 20 H 1.082363 2.152466 3.396634 3.861569 3.385111 21 O 2.857766 4.244730 5.057826 4.813802 3.650402 22 O 3.652045 4.789439 4.995996 4.155438 2.769058 23 H 4.344761 5.579833 5.903222 5.115394 3.729541 16 17 18 19 20 16 H 0.000000 17 H 2.468328 0.000000 18 H 4.288340 2.480010 0.000000 19 H 4.947657 4.289526 2.481361 0.000000 20 H 4.277589 4.945376 4.294039 2.479093 0.000000 21 O 3.961137 5.760882 6.120568 4.899228 2.538008 22 O 2.432376 4.791006 6.053021 5.749213 3.987434 23 H 3.376575 5.758177 6.971247 6.480895 4.484692 21 22 23 21 O 0.000000 22 O 2.251274 0.000000 23 H 2.276378 0.968250 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.634413 -0.760204 0.202461 2 6 0 -3.640233 -1.721199 -0.459372 3 1 0 -4.402817 -2.059766 0.253071 4 1 0 -4.146741 -1.228641 -1.295927 5 1 0 -3.125132 -2.603313 -0.853686 6 8 0 -1.667784 -0.308021 -0.657248 7 1 0 -2.208627 -1.301681 1.081648 8 1 0 -3.228695 0.069689 0.651367 9 6 0 -0.362493 1.315322 0.332323 10 6 0 0.833813 0.448139 0.129797 11 6 0 1.278046 -0.340436 1.193727 12 6 0 2.407153 -1.139351 1.057686 13 6 0 3.115281 -1.151967 -0.142405 14 6 0 2.686923 -0.355582 -1.201933 15 6 0 1.556114 0.442807 -1.066949 16 1 0 1.228648 1.060001 -1.892464 17 1 0 3.236940 -0.354272 -2.135857 18 1 0 3.997092 -1.772706 -0.248885 19 1 0 2.738849 -1.749628 1.889676 20 1 0 0.726567 -0.320882 2.124855 21 8 0 -0.917112 1.476401 1.411009 22 8 0 -0.534930 2.216471 -0.680514 23 1 0 -1.298629 2.757213 -0.431778 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3311535 0.5814929 0.5142826 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 681.0048213073 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.08D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999699 0.023976 -0.005176 -0.000167 Ang= 2.81 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10909947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1894. Iteration 1 A*A^-1 deviation from orthogonality is 3.90D-15 for 1906 510. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1894. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1244 985. Error on total polarization charges = 0.02242 SCF Done: E(RB3LYP) = -575.552506139 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000154539 0.000021882 -0.000220225 2 6 -0.000161522 -0.000027843 -0.000251970 3 1 0.000028068 0.000040380 -0.000008374 4 1 0.000096680 0.000071734 -0.000094125 5 1 -0.000010075 0.000016033 -0.000049974 6 8 -0.001236704 -0.000062229 0.001969278 7 1 -0.000028537 -0.000022238 0.000048862 8 1 0.000045072 -0.000178517 -0.000111636 9 6 0.000680121 -0.000068385 0.000639457 10 6 -0.000045935 -0.000298688 -0.000129338 11 6 0.000027978 -0.000003696 -0.000099173 12 6 -0.000062515 -0.000104399 0.000004406 13 6 0.000100908 -0.000064865 -0.000052907 14 6 -0.000023334 0.000105332 0.000044122 15 6 0.000101625 -0.000053229 -0.000117429 16 1 0.000018544 -0.000039383 0.000073309 17 1 0.000004123 -0.000015534 0.000003405 18 1 0.000011643 -0.000015651 0.000020294 19 1 0.000005558 -0.000009764 0.000014589 20 1 -0.000055005 -0.000075766 0.000023837 21 8 0.000722061 0.000299113 -0.001560947 22 8 -0.000379328 0.000505798 -0.000102642 23 1 0.000006035 -0.000020085 -0.000042819 ------------------------------------------------------------------- Cartesian Forces: Max 0.001969278 RMS 0.000384456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001780223 RMS 0.000319288 Search for a saddle point. Step number 2 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.00596 0.00090 0.00202 0.00317 0.00541 Eigenvalues --- 0.00673 0.01631 0.01723 0.01757 0.02021 Eigenvalues --- 0.02339 0.02417 0.02650 0.02846 0.02910 Eigenvalues --- 0.04368 0.04423 0.05010 0.06121 0.07360 Eigenvalues --- 0.07519 0.09231 0.09840 0.10407 0.10692 Eigenvalues --- 0.11177 0.11538 0.11632 0.11886 0.12335 Eigenvalues --- 0.12581 0.12732 0.13683 0.15838 0.15992 Eigenvalues --- 0.19374 0.19519 0.19591 0.20767 0.22930 Eigenvalues --- 0.23103 0.25963 0.26893 0.26996 0.28364 Eigenvalues --- 0.30837 0.32430 0.32490 0.33472 0.34009 Eigenvalues --- 0.35315 0.35461 0.35672 0.36194 0.36706 Eigenvalues --- 0.38911 0.40619 0.41258 0.45274 0.45655 Eigenvalues --- 0.49936 0.51597 0.71888 Eigenvectors required to have negative eigenvalues: R8 D21 D24 D20 A15 1 -0.87571 -0.18269 -0.17838 -0.17518 0.14826 D18 D19 D23 D17 D16 1 0.13200 0.12448 0.11740 -0.11184 -0.10433 RFO step: Lambda0=2.694146576D-05 Lambda=-4.81350555D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.13690191 RMS(Int)= 0.01573276 Iteration 2 RMS(Cart)= 0.03949067 RMS(Int)= 0.00081235 Iteration 3 RMS(Cart)= 0.00139592 RMS(Int)= 0.00006649 Iteration 4 RMS(Cart)= 0.00000133 RMS(Int)= 0.00006649 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91117 -0.00040 0.00000 -0.00370 -0.00370 2.90747 R2 2.58964 -0.00009 0.00000 0.00481 0.00481 2.59446 R3 2.11063 -0.00000 0.00000 -0.00093 -0.00093 2.10970 R4 2.10720 -0.00006 0.00000 -0.00475 -0.00475 2.10245 R5 2.07331 0.00003 0.00000 -0.00025 -0.00025 2.07306 R6 2.06922 -0.00001 0.00000 -0.00107 -0.00107 2.06814 R7 2.06917 -0.00003 0.00000 -0.00026 -0.00026 2.06892 R8 4.35797 0.00127 0.00000 -0.07642 -0.07642 4.28156 R9 2.81827 0.00044 0.00000 0.00460 0.00460 2.82287 R10 2.31220 0.00107 0.00000 0.00670 0.00670 2.31890 R11 2.58253 0.00061 0.00000 0.00891 0.00891 2.59144 R12 2.63963 0.00017 0.00000 0.00070 0.00070 2.64033 R13 2.64153 -0.00011 0.00000 0.00077 0.00077 2.64230 R14 2.62642 0.00009 0.00000 0.00136 0.00136 2.62778 R15 2.04537 -0.00006 0.00000 -0.00017 -0.00017 2.04520 R16 2.63332 -0.00008 0.00000 -0.00081 -0.00081 2.63251 R17 2.04813 0.00000 0.00000 0.00009 0.00009 2.04821 R18 2.63230 0.00007 0.00000 0.00080 0.00080 2.63310 R19 2.04776 0.00000 0.00000 0.00001 0.00001 2.04776 R20 2.62826 -0.00003 0.00000 -0.00089 -0.00089 2.62738 R21 2.04818 0.00000 0.00000 0.00014 0.00014 2.04833 R22 2.04374 -0.00003 0.00000 -0.00000 -0.00000 2.04373 R23 1.82973 -0.00001 0.00000 -0.00033 -0.00033 1.82940 A1 1.97889 -0.00003 0.00000 -0.00602 -0.00602 1.97287 A2 1.85944 0.00010 0.00000 0.00244 0.00243 1.86188 A3 1.86424 -0.00001 0.00000 0.00715 0.00713 1.87137 A4 1.96589 -0.00006 0.00000 0.00071 0.00072 1.96661 A5 1.96374 0.00006 0.00000 -0.00728 -0.00727 1.95647 A6 1.82047 -0.00006 0.00000 0.00454 0.00451 1.82499 A7 1.94694 -0.00001 0.00000 -0.00125 -0.00125 1.94569 A8 1.92797 -0.00012 0.00000 0.00003 0.00002 1.92800 A9 1.92849 -0.00002 0.00000 0.00136 0.00136 1.92985 A10 1.88957 0.00001 0.00000 0.00005 0.00005 1.88962 A11 1.88832 0.00004 0.00000 0.00001 0.00001 1.88834 A12 1.88060 0.00010 0.00000 -0.00018 -0.00018 1.88042 A13 1.94155 -0.00178 0.00000 -0.02280 -0.02280 1.91875 A14 1.55724 -0.00041 0.00000 0.01078 0.01076 1.56800 A15 1.78688 0.00115 0.00000 0.03660 0.03665 1.82353 A16 1.64560 -0.00026 0.00000 -0.01008 -0.01006 1.63554 A17 2.16502 -0.00015 0.00000 -0.00493 -0.00541 2.15962 A18 1.96491 0.00018 0.00000 -0.00272 -0.00293 1.96198 A19 2.10525 -0.00021 0.00000 -0.00560 -0.00584 2.09941 A20 2.07138 0.00022 0.00000 0.00392 0.00392 2.07530 A21 2.13291 -0.00012 0.00000 -0.00214 -0.00214 2.13077 A22 2.07786 -0.00010 0.00000 -0.00190 -0.00190 2.07595 A23 2.10404 0.00004 0.00000 0.00027 0.00027 2.10430 A24 2.07488 0.00006 0.00000 0.00136 0.00136 2.07624 A25 2.10426 -0.00009 0.00000 -0.00163 -0.00163 2.10263 A26 2.09710 -0.00002 0.00000 0.00085 0.00085 2.09794 A27 2.09112 0.00002 0.00000 -0.00056 -0.00056 2.09056 A28 2.09496 0.00000 0.00000 -0.00029 -0.00029 2.09467 A29 2.08704 -0.00002 0.00000 -0.00096 -0.00096 2.08608 A30 2.09825 0.00001 0.00000 0.00068 0.00068 2.09893 A31 2.09787 0.00001 0.00000 0.00028 0.00028 2.09815 A32 2.09948 0.00002 0.00000 0.00012 0.00012 2.09960 A33 2.09446 -0.00001 0.00000 0.00006 0.00006 2.09452 A34 2.08924 -0.00000 0.00000 -0.00018 -0.00018 2.08906 A35 2.10065 0.00008 0.00000 0.00162 0.00162 2.10227 A36 2.08847 -0.00004 0.00000 -0.00115 -0.00115 2.08732 A37 2.09405 -0.00004 0.00000 -0.00048 -0.00048 2.09357 A38 1.85187 -0.00004 0.00000 -0.00387 -0.00387 1.84801 D1 -3.13597 -0.00001 0.00000 -0.00606 -0.00606 3.14116 D2 -1.03343 -0.00008 0.00000 -0.00682 -0.00681 -1.04024 D3 1.04588 -0.00005 0.00000 -0.00616 -0.00615 1.03973 D4 0.97499 0.00001 0.00000 -0.00479 -0.00478 0.97021 D5 3.07753 -0.00006 0.00000 -0.00555 -0.00554 3.07200 D6 -1.12634 -0.00003 0.00000 -0.00489 -0.00488 -1.13122 D7 -0.96299 0.00004 0.00000 -0.01410 -0.01412 -0.97711 D8 1.13955 -0.00003 0.00000 -0.01486 -0.01487 1.12468 D9 -3.06432 0.00000 0.00000 -0.01420 -0.01422 -3.07854 D10 3.02028 -0.00035 0.00000 -0.23032 -0.23031 2.78997 D11 -1.14956 -0.00028 0.00000 -0.23105 -0.23105 -1.38061 D12 0.90222 -0.00036 0.00000 -0.22974 -0.22976 0.67246 D13 2.09201 -0.00040 0.00000 -0.14567 -0.14540 1.94661 D14 -0.08563 -0.00030 0.00000 -0.14833 -0.14858 -0.23421 D15 -2.22616 -0.00026 0.00000 -0.14775 -0.14776 -2.37392 D16 -1.70337 -0.00055 0.00000 -0.02427 -0.02424 -1.72761 D17 1.48754 -0.00056 0.00000 -0.02127 -0.02124 1.46630 D18 0.11972 0.00054 0.00000 0.02699 0.02693 0.14665 D19 -2.97256 0.00054 0.00000 0.02999 0.02993 -2.94263 D20 2.93365 -0.00011 0.00000 -0.01779 -0.01775 2.91590 D21 -0.15863 -0.00011 0.00000 -0.01479 -0.01475 -0.17339 D22 1.60858 0.00059 0.00000 0.00766 0.00766 1.61624 D23 -3.08736 0.00005 0.00000 0.01495 0.01492 -3.07244 D24 -0.26084 -0.00057 0.00000 -0.02800 -0.02796 -0.28880 D25 -3.11534 -0.00001 0.00000 0.00136 0.00137 -3.11397 D26 0.02918 0.00001 0.00000 0.00098 0.00099 0.03016 D27 -0.02148 -0.00001 0.00000 -0.00155 -0.00155 -0.02303 D28 3.12304 0.00001 0.00000 -0.00193 -0.00193 3.12111 D29 3.11211 0.00002 0.00000 -0.00224 -0.00224 3.10987 D30 -0.03497 -0.00003 0.00000 -0.00451 -0.00450 -0.03947 D31 0.02000 0.00001 0.00000 0.00061 0.00061 0.02061 D32 -3.12708 -0.00004 0.00000 -0.00166 -0.00166 -3.12874 D33 0.00959 0.00001 0.00000 0.00181 0.00181 0.01140 D34 -3.13716 0.00002 0.00000 0.00044 0.00044 -3.13672 D35 -3.13498 -0.00002 0.00000 0.00220 0.00220 -3.13277 D36 0.00145 -0.00001 0.00000 0.00083 0.00083 0.00228 D37 0.00401 -0.00001 0.00000 -0.00105 -0.00105 0.00295 D38 3.13911 0.00002 0.00000 -0.00056 -0.00056 3.13855 D39 -3.13241 -0.00002 0.00000 0.00032 0.00032 -3.13209 D40 0.00269 0.00001 0.00000 0.00082 0.00082 0.00351 D41 -0.00544 0.00001 0.00000 0.00010 0.00010 -0.00534 D42 3.13336 0.00002 0.00000 0.00037 0.00037 3.13373 D43 -3.14054 -0.00001 0.00000 -0.00040 -0.00040 -3.14094 D44 -0.00175 -0.00000 0.00000 -0.00013 -0.00013 -0.00187 D45 -0.00669 -0.00001 0.00000 0.00010 0.00010 -0.00659 D46 3.14041 0.00004 0.00000 0.00238 0.00238 -3.14040 D47 3.13769 -0.00002 0.00000 -0.00017 -0.00017 3.13752 D48 0.00160 0.00003 0.00000 0.00211 0.00211 0.00371 Item Value Threshold Converged? Maximum Force 0.001780 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.765061 0.001800 NO RMS Displacement 0.168248 0.001200 NO Predicted change in Energy=-2.832769D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.167600 -0.217393 0.020137 2 6 0 0.027566 0.127745 1.506736 3 1 0 1.050163 -0.090130 1.838806 4 1 0 -0.171250 1.189520 1.682371 5 1 0 -0.664195 -0.448654 2.129527 6 8 0 -1.438470 0.042755 -0.429464 7 1 0 0.120683 -1.289169 -0.100472 8 1 0 0.602387 0.345580 -0.552565 9 6 0 -1.437605 0.220458 -2.688186 10 6 0 -2.218797 -1.049172 -2.784182 11 6 0 -1.542445 -2.238548 -3.067205 12 6 0 -2.239448 -3.434815 -3.196799 13 6 0 -3.625466 -3.456857 -3.058598 14 6 0 -4.307981 -2.271423 -2.793234 15 6 0 -3.611336 -1.075514 -2.660747 16 1 0 -4.146618 -0.158873 -2.453676 17 1 0 -5.387097 -2.278338 -2.691462 18 1 0 -4.169832 -4.388085 -3.162199 19 1 0 -1.701396 -4.350758 -3.412014 20 1 0 -0.466514 -2.215041 -3.181796 21 8 0 -0.251477 0.315162 -2.988070 22 8 0 -2.242268 1.330891 -2.690128 23 1 0 -1.643756 2.091781 -2.689569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538566 0.000000 3 H 2.192418 1.097016 0.000000 4 H 2.177714 1.094414 1.775901 0.000000 5 H 2.179361 1.094823 1.775411 1.768208 0.000000 6 O 1.372927 2.430094 3.369867 2.716756 2.718348 7 H 1.116404 2.144629 2.462200 3.067190 2.509063 8 H 1.112567 2.149091 2.471640 2.511112 3.070611 9 C 3.023184 4.444400 5.174854 4.652365 4.925061 10 C 3.572601 4.984302 5.742637 5.399471 5.188636 11 C 3.937887 5.383792 5.950316 6.015837 5.566064 12 C 4.999304 6.320951 6.882279 7.033364 6.306212 13 C 5.650626 6.858301 7.561807 7.483129 6.688426 14 C 5.410809 6.560695 7.411041 7.008688 6.390088 15 C 4.447789 5.661921 6.553360 5.985586 5.659091 16 H 4.685697 5.761148 6.740672 5.893098 5.763418 17 H 6.232449 7.261727 8.170061 7.639471 6.992530 18 H 6.598470 7.733681 8.410161 8.400488 7.470673 19 H 5.587209 6.873166 7.300352 7.680416 6.856447 20 H 3.785806 5.264513 5.658799 5.944606 5.600835 21 O 3.056135 4.507358 5.015702 4.752258 5.190717 22 O 3.747929 4.920709 5.776734 4.840233 5.374585 23 H 3.854066 4.925417 5.702992 4.700660 5.535073 6 7 8 9 10 6 O 0.000000 7 H 2.076828 0.000000 8 H 2.066870 1.763187 0.000000 9 C 2.265702 3.376906 2.956028 0.000000 10 C 2.710335 3.568342 3.858048 1.493799 0.000000 11 C 3.488959 3.531122 4.195407 2.490252 1.397200 12 C 4.515883 4.445363 5.418430 3.776593 2.421151 13 C 4.893115 5.242424 6.213974 4.294948 2.801957 14 C 4.379146 5.275306 5.998417 3.802573 2.420468 15 C 3.309153 4.530852 4.921321 2.530889 1.398246 16 H 3.387057 5.002499 5.140208 2.745475 2.149036 17 H 5.108401 6.166631 6.879953 4.673594 3.399643 18 H 5.878820 6.114407 7.210538 5.378514 3.885585 19 H 5.316737 4.864115 5.961498 4.635680 3.400345 20 H 3.690214 3.270565 3.822589 2.668019 2.141926 21 O 2.833659 3.324244 2.581026 1.227110 2.402775 22 O 2.723232 4.376593 3.692164 1.371331 2.382036 23 H 3.057569 4.609500 3.558252 1.882645 3.194560 11 12 13 14 15 11 C 0.000000 12 C 1.390562 0.000000 13 C 2.413157 1.393065 0.000000 14 C 2.779267 2.407317 1.393376 0.000000 15 C 2.407938 2.781318 2.414390 1.390348 0.000000 16 H 3.388684 3.862813 3.393261 2.145741 1.081496 17 H 3.863175 3.391239 2.151056 1.083927 2.145008 18 H 3.395983 2.153208 1.083630 2.153016 3.396543 19 H 2.146064 1.083868 2.150815 3.391284 3.865165 20 H 1.082272 2.152061 3.396507 3.861480 3.385251 21 O 2.862568 4.249462 5.061314 4.814936 3.650996 22 O 3.656888 4.792564 4.997152 4.153849 2.768753 23 H 4.347944 5.581702 5.903451 5.113354 3.728801 16 17 18 19 20 16 H 0.000000 17 H 2.467278 0.000000 18 H 4.288213 2.480799 0.000000 19 H 4.946657 4.289349 2.481326 0.000000 20 H 4.277985 4.945360 4.293841 2.477745 0.000000 21 O 3.960102 5.760974 6.124081 4.904366 2.546704 22 O 2.429373 4.787117 6.053515 5.752808 3.996082 23 H 3.374227 5.754177 6.970875 6.483175 4.491871 21 22 23 21 O 0.000000 22 O 2.254711 0.000000 23 H 2.276822 0.968076 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.497760 -0.904911 0.187894 2 6 0 -3.695766 -1.591578 -0.490675 3 1 0 -4.348352 -2.079156 0.244066 4 1 0 -4.291156 -0.860763 -1.046699 5 1 0 -3.352432 -2.351323 -1.200285 6 8 0 -1.658558 -0.284022 -0.703826 7 1 0 -1.980191 -1.687671 0.792681 8 1 0 -2.907668 -0.195436 0.940507 9 6 0 -0.404246 1.268637 0.368255 10 6 0 0.814049 0.434242 0.142474 11 6 0 1.276870 -0.379718 1.179505 12 6 0 2.426234 -1.145618 1.018186 13 6 0 3.137651 -1.098323 -0.178592 14 6 0 2.691140 -0.275665 -1.210755 15 6 0 1.540445 0.488184 -1.051064 16 1 0 1.198297 1.123950 -1.856280 17 1 0 3.242717 -0.227284 -2.142592 18 1 0 4.035008 -1.692635 -0.304282 19 1 0 2.771311 -1.776043 1.829516 20 1 0 0.725374 -0.406916 2.110324 21 8 0 -0.947078 1.400507 1.460841 22 8 0 -0.578896 2.214259 -0.609417 23 1 0 -1.348357 2.735826 -0.339107 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3635144 0.5810919 0.5193972 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 682.7696021389 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.08D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999735 -0.022571 -0.002442 -0.003689 Ang= -2.64 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10704963. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1882. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1877 1105. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1882. Iteration 1 A^-1*A deviation from orthogonality is 2.52D-15 for 1854 8. Error on total polarization charges = 0.02233 SCF Done: E(RB3LYP) = -575.553068843 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001010795 -0.000187925 0.000675598 2 6 0.000467838 -0.000144563 0.000104801 3 1 0.000024043 0.000034007 0.000130127 4 1 0.000176522 0.000280737 0.000041048 5 1 0.000007386 -0.000101354 0.000010894 6 8 0.000919709 0.000300706 -0.001137059 7 1 -0.000073429 -0.000292068 -0.000086519 8 1 -0.000261949 -0.000089113 -0.000382468 9 6 0.000032003 0.000176013 -0.001183758 10 6 0.000126874 0.000052186 0.000019395 11 6 -0.000006129 0.000369030 0.000291075 12 6 0.000007958 -0.000002690 -0.000053358 13 6 0.000029563 0.000032959 0.000034667 14 6 -0.000018248 -0.000073049 -0.000078869 15 6 0.000128130 0.000060863 0.000080927 16 1 0.000013617 -0.000040973 -0.000010481 17 1 0.000010671 -0.000025853 -0.000010058 18 1 0.000025274 -0.000029140 0.000007124 19 1 0.000035311 -0.000010906 0.000009177 20 1 0.000067005 0.000098812 0.000014458 21 8 -0.001101790 -0.000038243 0.001708871 22 8 0.000468702 -0.000366420 -0.000137687 23 1 -0.000068265 -0.000003015 -0.000047905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708871 RMS 0.000393959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001752233 RMS 0.000421739 Search for a saddle point. Step number 3 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00588 -0.00179 0.00217 0.00316 0.00538 Eigenvalues --- 0.00670 0.01631 0.01723 0.01758 0.02021 Eigenvalues --- 0.02339 0.02417 0.02650 0.02846 0.02910 Eigenvalues --- 0.04368 0.04423 0.05010 0.06121 0.07377 Eigenvalues --- 0.07515 0.09216 0.09840 0.10405 0.10692 Eigenvalues --- 0.11176 0.11537 0.11632 0.11886 0.12335 Eigenvalues --- 0.12581 0.12730 0.13685 0.15838 0.15996 Eigenvalues --- 0.19375 0.19518 0.19591 0.20772 0.22931 Eigenvalues --- 0.23055 0.25959 0.26893 0.26996 0.28360 Eigenvalues --- 0.30840 0.32429 0.32490 0.33472 0.34009 Eigenvalues --- 0.35315 0.35461 0.35672 0.36194 0.36706 Eigenvalues --- 0.38911 0.40618 0.41257 0.45274 0.45655 Eigenvalues --- 0.49935 0.51597 0.71868 Eigenvectors required to have negative eigenvalues: R8 D21 D24 D20 A15 1 0.87257 0.18347 0.17575 0.17524 -0.14536 D18 D19 D23 D17 D16 1 -0.12740 -0.11917 -0.11614 0.11159 0.10335 RFO step: Lambda0=2.548306287D-06 Lambda=-2.68884653D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.15298273 RMS(Int)= 0.04515801 Iteration 2 RMS(Cart)= 0.16062108 RMS(Int)= 0.01566668 Iteration 3 RMS(Cart)= 0.02804024 RMS(Int)= 0.00018818 Iteration 4 RMS(Cart)= 0.00049613 RMS(Int)= 0.00001927 Iteration 5 RMS(Cart)= 0.00000016 RMS(Int)= 0.00001927 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90747 0.00035 0.00000 0.00048 0.00048 2.90795 R2 2.59446 -0.00028 0.00000 0.00023 0.00023 2.59468 R3 2.10970 0.00027 0.00000 0.00365 0.00365 2.11335 R4 2.10245 -0.00002 0.00000 -0.00465 -0.00465 2.09780 R5 2.07306 0.00007 0.00000 -0.00002 -0.00002 2.07304 R6 2.06814 0.00024 0.00000 0.00101 0.00101 2.06915 R7 2.06892 0.00004 0.00000 0.00060 0.00060 2.06951 R8 4.28156 -0.00070 0.00000 -0.07581 -0.07581 4.20575 R9 2.82287 -0.00058 0.00000 -0.00046 -0.00046 2.82241 R10 2.31890 -0.00150 0.00000 -0.00065 -0.00065 2.31826 R11 2.59144 -0.00051 0.00000 -0.00115 -0.00115 2.59029 R12 2.64033 -0.00045 0.00000 -0.00119 -0.00119 2.63913 R13 2.64230 -0.00010 0.00000 0.00060 0.00060 2.64290 R14 2.62778 -0.00009 0.00000 0.00083 0.00083 2.62861 R15 2.04520 0.00006 0.00000 -0.00021 -0.00021 2.04498 R16 2.63251 -0.00004 0.00000 -0.00079 -0.00079 2.63172 R17 2.04821 0.00002 0.00000 0.00017 0.00017 2.04838 R18 2.63310 0.00005 0.00000 0.00112 0.00112 2.63422 R19 2.04776 0.00001 0.00000 0.00009 0.00009 2.04785 R20 2.62738 0.00016 0.00000 -0.00042 -0.00042 2.62695 R21 2.04833 -0.00000 0.00000 0.00012 0.00012 2.04845 R22 2.04373 -0.00004 0.00000 0.00007 0.00007 2.04380 R23 1.82940 -0.00005 0.00000 -0.00049 -0.00049 1.82891 A1 1.97287 0.00175 0.00000 0.01624 0.01625 1.98912 A2 1.86188 -0.00023 0.00000 -0.00148 -0.00150 1.86037 A3 1.87137 -0.00019 0.00000 0.00642 0.00649 1.87786 A4 1.96661 -0.00067 0.00000 -0.00127 -0.00134 1.96527 A5 1.95647 -0.00083 0.00000 -0.02311 -0.02313 1.93334 A6 1.82499 0.00008 0.00000 0.00341 0.00336 1.82835 A7 1.94569 0.00010 0.00000 -0.00436 -0.00436 1.94133 A8 1.92800 0.00006 0.00000 0.00365 0.00364 1.93163 A9 1.92985 -0.00005 0.00000 0.00304 0.00304 1.93288 A10 1.88962 -0.00015 0.00000 -0.00221 -0.00221 1.88741 A11 1.88834 -0.00006 0.00000 -0.00221 -0.00221 1.88612 A12 1.88042 0.00009 0.00000 0.00209 0.00207 1.88250 A13 1.91875 -0.00125 0.00000 -0.00604 -0.00604 1.91271 A14 1.56800 -0.00016 0.00000 0.02594 0.02595 1.59395 A15 1.82353 -0.00105 0.00000 -0.00928 -0.00928 1.81425 A16 1.63554 0.00075 0.00000 -0.00754 -0.00757 1.62797 A17 2.15962 -0.00022 0.00000 -0.00415 -0.00415 2.15547 A18 1.96198 0.00052 0.00000 0.00033 0.00034 1.96232 A19 2.09941 -0.00006 0.00000 0.00075 0.00071 2.10012 A20 2.07530 -0.00105 0.00000 -0.00427 -0.00427 2.07104 A21 2.13077 0.00087 0.00000 0.00466 0.00466 2.13542 A22 2.07595 0.00018 0.00000 -0.00038 -0.00038 2.07557 A23 2.10430 0.00009 0.00000 0.00071 0.00071 2.10501 A24 2.07624 -0.00016 0.00000 -0.00199 -0.00199 2.07426 A25 2.10263 0.00006 0.00000 0.00128 0.00128 2.10392 A26 2.09794 -0.00008 0.00000 -0.00014 -0.00014 2.09780 A27 2.09056 0.00001 0.00000 -0.00021 -0.00021 2.09035 A28 2.09467 0.00007 0.00000 0.00035 0.00035 2.09501 A29 2.08608 -0.00000 0.00000 -0.00052 -0.00052 2.08556 A30 2.09893 -0.00003 0.00000 0.00022 0.00022 2.09915 A31 2.09815 0.00004 0.00000 0.00030 0.00030 2.09846 A32 2.09960 -0.00001 0.00000 0.00043 0.00043 2.10003 A33 2.09452 -0.00003 0.00000 -0.00057 -0.00057 2.09395 A34 2.08906 0.00004 0.00000 0.00015 0.00015 2.08921 A35 2.10227 -0.00018 0.00000 -0.00013 -0.00013 2.10214 A36 2.08732 0.00011 0.00000 0.00030 0.00030 2.08762 A37 2.09357 0.00007 0.00000 -0.00020 -0.00020 2.09337 A38 1.84801 0.00013 0.00000 0.00045 0.00045 1.84846 D1 3.14116 0.00004 0.00000 -0.00395 -0.00395 3.13721 D2 -1.04024 -0.00003 0.00000 -0.00717 -0.00718 -1.04742 D3 1.03973 0.00008 0.00000 -0.00030 -0.00030 1.03943 D4 0.97021 -0.00009 0.00000 -0.01189 -0.01191 0.95830 D5 3.07200 -0.00017 0.00000 -0.01512 -0.01514 3.05686 D6 -1.13122 -0.00005 0.00000 -0.00825 -0.00826 -1.13948 D7 -0.97711 0.00001 0.00000 -0.01796 -0.01795 -0.99506 D8 1.12468 -0.00007 0.00000 -0.02118 -0.02118 1.10350 D9 -3.07854 0.00005 0.00000 -0.01432 -0.01430 -3.09283 D10 2.78997 -0.00040 0.00000 -0.30111 -0.30118 2.48879 D11 -1.38061 0.00010 0.00000 -0.29193 -0.29197 -1.67258 D12 0.67246 -0.00081 0.00000 -0.30424 -0.30413 0.36832 D13 1.94661 -0.00116 0.00000 -0.38487 -0.38486 1.56175 D14 -0.23421 -0.00069 0.00000 -0.38700 -0.38696 -0.62116 D15 -2.37392 -0.00063 0.00000 -0.38293 -0.38297 -2.75690 D16 -1.72761 0.00080 0.00000 -0.00090 -0.00089 -1.72850 D17 1.46630 0.00070 0.00000 -0.00105 -0.00104 1.46526 D18 0.14665 -0.00063 0.00000 0.00505 0.00505 0.15169 D19 -2.94263 -0.00074 0.00000 0.00491 0.00490 -2.93774 D20 2.91590 0.00005 0.00000 -0.00346 -0.00347 2.91243 D21 -0.17339 -0.00006 0.00000 -0.00361 -0.00361 -0.17700 D22 1.61624 -0.00030 0.00000 -0.03370 -0.03370 1.58254 D23 -3.07244 -0.00012 0.00000 -0.00867 -0.00867 -3.08111 D24 -0.28880 0.00049 0.00000 -0.01803 -0.01804 -0.30684 D25 -3.11397 -0.00008 0.00000 -0.00207 -0.00207 -3.11605 D26 0.03016 -0.00009 0.00000 -0.00404 -0.00404 0.02613 D27 -0.02303 0.00004 0.00000 -0.00177 -0.00177 -0.02480 D28 3.12111 0.00003 0.00000 -0.00374 -0.00373 3.11738 D29 3.10987 0.00004 0.00000 0.00158 0.00158 3.11145 D30 -0.03947 0.00003 0.00000 -0.00111 -0.00111 -0.04058 D31 0.02061 -0.00003 0.00000 0.00154 0.00154 0.02215 D32 -3.12874 -0.00004 0.00000 -0.00115 -0.00115 -3.12988 D33 0.01140 -0.00004 0.00000 0.00026 0.00026 0.01167 D34 -3.13672 -0.00001 0.00000 -0.00021 -0.00021 -3.13694 D35 -3.13277 -0.00003 0.00000 0.00225 0.00226 -3.13052 D36 0.00228 -0.00000 0.00000 0.00178 0.00178 0.00406 D37 0.00295 0.00002 0.00000 0.00149 0.00149 0.00444 D38 3.13855 0.00003 0.00000 0.00120 0.00120 3.13975 D39 -3.13209 -0.00001 0.00000 0.00197 0.00197 -3.13012 D40 0.00351 -0.00000 0.00000 0.00168 0.00168 0.00519 D41 -0.00534 -0.00000 0.00000 -0.00171 -0.00171 -0.00705 D42 3.13373 0.00002 0.00000 0.00069 0.00069 3.13442 D43 -3.14094 -0.00002 0.00000 -0.00142 -0.00142 3.14083 D44 -0.00187 0.00001 0.00000 0.00098 0.00098 -0.00089 D45 -0.00659 0.00001 0.00000 0.00018 0.00018 -0.00640 D46 -3.14040 0.00002 0.00000 0.00288 0.00288 -3.13752 D47 3.13752 -0.00001 0.00000 -0.00220 -0.00220 3.13532 D48 0.00371 0.00000 0.00000 0.00049 0.00049 0.00420 Item Value Threshold Converged? Maximum Force 0.001752 0.000450 NO RMS Force 0.000422 0.000300 NO Maximum Displacement 1.428440 0.001800 NO RMS Displacement 0.309692 0.001200 NO Predicted change in Energy=-1.997689D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.428787 -0.439938 0.052190 2 6 0 0.147240 0.131810 1.359577 3 1 0 1.036163 -0.425849 1.679356 4 1 0 0.431396 1.181326 1.230416 5 1 0 -0.593388 0.081026 2.164699 6 8 0 -1.548994 0.214719 -0.397054 7 1 0 -0.610493 -1.528587 0.232471 8 1 0 0.377055 -0.410318 -0.710752 9 6 0 -1.501976 0.335595 -2.618857 10 6 0 -2.215633 -0.970851 -2.739674 11 6 0 -1.467081 -2.121947 -2.994722 12 6 0 -2.093063 -3.355013 -3.144991 13 6 0 -3.479464 -3.452173 -3.055992 14 6 0 -4.234197 -2.304068 -2.820669 15 6 0 -3.608647 -1.072145 -2.667382 16 1 0 -4.199970 -0.185913 -2.481253 17 1 0 -5.314302 -2.369677 -2.756599 18 1 0 -3.968576 -4.411895 -3.174558 19 1 0 -1.498421 -4.240438 -3.338341 20 1 0 -0.391002 -2.038277 -3.072960 21 8 0 -0.313009 0.484489 -2.881821 22 8 0 -2.358547 1.405028 -2.657266 23 1 0 -1.799055 2.194216 -2.628607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538819 0.000000 3 H 2.189509 1.097007 0.000000 4 H 2.180970 1.094948 1.774908 0.000000 5 H 2.182016 1.095139 1.774236 1.770233 0.000000 6 O 1.373048 2.443325 3.377106 2.739514 2.737451 7 H 1.118335 2.145098 2.453769 3.070025 2.514886 8 H 1.110108 2.152436 2.479371 2.510859 3.074312 9 C 2.981220 4.311540 5.049414 4.389770 4.875730 10 C 3.356962 4.858281 5.513532 5.234524 5.271717 11 C 3.631925 5.161915 5.566865 5.689254 5.677680 12 C 4.635670 6.121113 6.453401 6.789363 6.499862 13 C 5.295373 6.745010 7.209233 7.425458 6.933148 14 C 5.119516 6.527247 7.180155 7.094154 6.618011 15 C 4.231698 5.636719 6.394223 6.049207 5.811248 16 H 4.550239 5.809574 6.692183 6.090597 5.887577 17 H 5.956630 7.282086 7.986524 7.843402 7.246527 18 H 6.222414 7.625193 8.030968 8.369448 7.751509 19 H 5.204192 6.625345 6.793563 7.348011 7.055324 20 H 3.510367 4.964510 5.217397 5.437023 5.653802 21 O 3.078375 4.280850 4.842863 4.236770 5.070381 22 O 3.803818 4.902559 5.803660 4.790397 5.302841 23 H 4.000384 4.893587 5.784612 4.570876 5.375405 6 7 8 9 10 6 O 0.000000 7 H 2.077547 0.000000 8 H 2.049084 1.765063 0.000000 9 C 2.225585 3.521362 2.779929 0.000000 10 C 2.708847 3.423623 3.339574 1.493555 0.000000 11 C 3.494939 3.391253 3.398092 2.486364 1.396568 12 C 4.537638 4.115956 4.549531 3.774493 2.421474 13 C 4.923694 4.769189 5.442956 4.295199 2.802550 14 C 4.407778 4.801486 5.413103 3.804417 2.420461 15 C 3.324542 4.196000 4.489125 2.534196 1.398562 16 H 3.395889 4.695893 4.912656 2.751377 2.149535 17 H 5.140437 5.636292 6.357368 4.676676 3.399816 18 H 5.913921 5.585520 6.400583 5.378809 3.886221 19 H 5.338741 4.570914 5.009138 4.632252 3.400441 20 H 3.684753 3.351692 2.969880 2.660027 2.140037 21 O 2.788280 3.720187 2.447532 1.226769 2.399625 22 O 2.679696 4.473520 3.816795 1.370721 2.381600 23 H 2.993453 4.843315 3.898360 1.882238 3.194295 11 12 13 14 15 11 C 0.000000 12 C 1.391002 0.000000 13 C 2.413077 1.392648 0.000000 14 C 2.778560 2.407099 1.393967 0.000000 15 C 2.407394 2.781473 2.415003 1.390124 0.000000 16 H 3.388297 3.863004 3.393804 2.145450 1.081532 17 H 3.862536 3.390887 2.151294 1.083991 2.144949 18 H 3.396127 2.153003 1.083676 2.153770 3.397162 19 H 2.146407 1.083956 2.150724 3.391458 3.865401 20 H 1.082159 2.153136 3.396762 3.860628 3.383954 21 O 2.852742 4.240239 5.055104 4.812017 3.651072 22 O 3.653511 4.792322 5.000784 4.159586 2.774750 23 H 4.344365 5.580953 5.906618 5.118727 3.734332 16 17 18 19 20 16 H 0.000000 17 H 2.467058 0.000000 18 H 4.288722 2.481194 0.000000 19 H 4.946932 4.289420 2.481509 0.000000 20 H 4.276635 4.944572 4.294581 2.479177 0.000000 21 O 3.964639 5.759763 6.117470 4.892704 2.531198 22 O 2.439859 4.795284 6.057753 5.751085 3.987529 23 H 3.383950 5.762157 6.974638 6.480654 4.482639 21 22 23 21 O 0.000000 22 O 2.254339 0.000000 23 H 2.279389 0.967817 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.197106 -1.122378 -0.067363 2 6 0 -3.627920 -1.539469 -0.450470 3 1 0 -3.986116 -2.359331 0.184311 4 1 0 -4.318581 -0.696891 -0.341103 5 1 0 -3.668607 -1.874018 -1.492464 6 8 0 -1.690155 -0.101022 -0.832275 7 1 0 -1.570855 -2.047631 -0.116258 8 1 0 -2.205346 -0.842966 1.006975 9 6 0 -0.461742 1.247401 0.442866 10 6 0 0.765070 0.438028 0.177252 11 6 0 1.172449 -0.494463 1.133760 12 6 0 2.325627 -1.248275 0.941833 13 6 0 3.096235 -1.070048 -0.204408 14 6 0 2.705777 -0.127353 -1.154150 15 6 0 1.551703 0.623933 -0.964072 16 1 0 1.252468 1.350987 -1.706746 17 1 0 3.303409 0.022486 -2.046014 18 1 0 3.995786 -1.655424 -0.354400 19 1 0 2.626862 -1.971317 1.691118 20 1 0 0.574987 -0.621044 2.027115 21 8 0 -1.049465 1.252622 1.519674 22 8 0 -0.586879 2.305810 -0.419102 23 1 0 -1.372580 2.791603 -0.130400 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3537657 0.6100257 0.5335901 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 687.2332638447 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.13D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.998784 -0.048616 0.004390 -0.006973 Ang= -5.65 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10546875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 206. Iteration 1 A*A^-1 deviation from orthogonality is 4.25D-15 for 1676 1132. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 206. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1865 1. Error on total polarization charges = 0.02228 SCF Done: E(RB3LYP) = -575.553825377 A.U. after 15 cycles NFock= 15 Conv=0.55D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000698548 -0.002704941 0.000395615 2 6 0.000210533 0.000207976 -0.000446132 3 1 -0.000037614 0.000040180 0.000087477 4 1 -0.000171821 -0.000009027 -0.000038754 5 1 0.000055507 0.000036053 -0.000157882 6 8 0.000634604 0.000573935 -0.000935319 7 1 -0.000049857 0.001164360 -0.000000780 8 1 0.001204582 0.000586976 0.000342644 9 6 -0.001384080 0.000202605 0.000223694 10 6 -0.000130811 -0.000032404 -0.000825503 11 6 0.000251060 0.000001980 0.000262557 12 6 -0.000119358 -0.000151863 -0.000043469 13 6 0.000198795 0.000051206 -0.000052161 14 6 -0.000055992 0.000025420 0.000057160 15 6 0.000000079 -0.000008278 0.000266910 16 1 0.000073228 0.000002596 -0.000063667 17 1 0.000015851 0.000029115 -0.000073704 18 1 -0.000001044 0.000014176 -0.000022559 19 1 -0.000005874 -0.000016443 0.000054445 20 1 -0.000004726 -0.000000021 -0.000018208 21 8 0.000908495 -0.000660778 0.000675562 22 8 -0.000905000 0.000682990 0.000303161 23 1 0.000011992 -0.000035810 0.000008914 ------------------------------------------------------------------- Cartesian Forces: Max 0.002704941 RMS 0.000529087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002134873 RMS 0.000410514 Search for a saddle point. Step number 4 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00590 0.00155 0.00223 0.00317 0.00557 Eigenvalues --- 0.00674 0.01631 0.01723 0.01759 0.02022 Eigenvalues --- 0.02339 0.02417 0.02650 0.02846 0.02910 Eigenvalues --- 0.04368 0.04424 0.05011 0.06123 0.07455 Eigenvalues --- 0.07518 0.09226 0.09857 0.10406 0.10692 Eigenvalues --- 0.11177 0.11537 0.11633 0.11895 0.12335 Eigenvalues --- 0.12581 0.12743 0.13684 0.15849 0.15999 Eigenvalues --- 0.19375 0.19518 0.19591 0.20777 0.22937 Eigenvalues --- 0.23089 0.25969 0.26893 0.27013 0.28360 Eigenvalues --- 0.30854 0.32429 0.32491 0.33473 0.34015 Eigenvalues --- 0.35315 0.35462 0.35672 0.36194 0.36707 Eigenvalues --- 0.38913 0.40618 0.41258 0.45275 0.45655 Eigenvalues --- 0.49935 0.51597 0.71879 Eigenvectors required to have negative eigenvalues: R8 D21 D24 D20 A15 1 -0.87520 -0.18190 -0.17723 -0.17368 0.14509 D18 D19 D23 D17 D16 1 0.12827 0.12005 0.11544 -0.11061 -0.10239 RFO step: Lambda0=1.851835398D-05 Lambda=-2.15655813D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03787384 RMS(Int)= 0.00033282 Iteration 2 RMS(Cart)= 0.00060675 RMS(Int)= 0.00001514 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00001514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90795 -0.00034 0.00000 0.00098 0.00098 2.90893 R2 2.59468 0.00074 0.00000 -0.00015 -0.00015 2.59454 R3 2.11335 -0.00113 0.00000 -0.00411 -0.00411 2.10923 R4 2.09780 0.00065 0.00000 0.00382 0.00382 2.10162 R5 2.07304 -0.00004 0.00000 0.00016 0.00016 2.07321 R6 2.06915 -0.00004 0.00000 -0.00018 -0.00018 2.06897 R7 2.06951 -0.00015 0.00000 -0.00017 -0.00017 2.06934 R8 4.20575 -0.00076 0.00000 0.02868 0.02868 4.23443 R9 2.82241 0.00003 0.00000 -0.00084 -0.00084 2.82157 R10 2.31826 0.00066 0.00000 -0.00129 -0.00129 2.31696 R11 2.59029 0.00103 0.00000 -0.00127 -0.00127 2.58901 R12 2.63913 0.00016 0.00000 0.00046 0.00046 2.63959 R13 2.64290 -0.00014 0.00000 -0.00098 -0.00098 2.64192 R14 2.62861 0.00011 0.00000 -0.00065 -0.00065 2.62796 R15 2.04498 -0.00000 0.00000 -0.00019 -0.00019 2.04479 R16 2.63172 -0.00009 0.00000 0.00049 0.00049 2.63221 R17 2.04838 0.00000 0.00000 -0.00006 -0.00006 2.04832 R18 2.63422 0.00008 0.00000 -0.00067 -0.00067 2.63354 R19 2.04785 -0.00001 0.00000 -0.00000 -0.00000 2.04785 R20 2.62695 -0.00006 0.00000 0.00066 0.00066 2.62761 R21 2.04845 -0.00002 0.00000 -0.00017 -0.00017 2.04828 R22 2.04380 -0.00005 0.00000 -0.00020 -0.00020 2.04360 R23 1.82891 -0.00002 0.00000 0.00013 0.00013 1.82904 A1 1.98912 -0.00120 0.00000 -0.00393 -0.00394 1.98517 A2 1.86037 0.00045 0.00000 0.00299 0.00300 1.86337 A3 1.87786 -0.00095 0.00000 -0.01044 -0.01044 1.86742 A4 1.96527 0.00029 0.00000 0.00102 0.00102 1.96628 A5 1.93334 0.00113 0.00000 0.00508 0.00503 1.93837 A6 1.82835 0.00034 0.00000 0.00547 0.00547 1.83382 A7 1.94133 0.00022 0.00000 0.00421 0.00421 1.94554 A8 1.93163 -0.00016 0.00000 -0.00370 -0.00370 1.92793 A9 1.93288 -0.00010 0.00000 -0.00059 -0.00060 1.93229 A10 1.88741 0.00005 0.00000 0.00113 0.00114 1.88855 A11 1.88612 -0.00002 0.00000 0.00024 0.00024 1.88637 A12 1.88250 0.00002 0.00000 -0.00133 -0.00134 1.88116 A13 1.91271 0.00213 0.00000 0.03839 0.03839 1.95110 A14 1.59395 0.00078 0.00000 0.00824 0.00824 1.60219 A15 1.81425 -0.00095 0.00000 -0.01922 -0.01921 1.79504 A16 1.62797 -0.00004 0.00000 -0.00442 -0.00443 1.62355 A17 2.15547 -0.00057 0.00000 -0.00125 -0.00129 2.15418 A18 1.96232 0.00000 0.00000 0.00154 0.00150 1.96382 A19 2.10012 0.00068 0.00000 0.00612 0.00603 2.10615 A20 2.07104 -0.00003 0.00000 0.00022 0.00021 2.07125 A21 2.13542 -0.00006 0.00000 -0.00106 -0.00107 2.13436 A22 2.07557 0.00010 0.00000 0.00108 0.00108 2.07665 A23 2.10501 -0.00008 0.00000 -0.00061 -0.00061 2.10440 A24 2.07426 0.00006 0.00000 0.00046 0.00046 2.07472 A25 2.10392 0.00003 0.00000 0.00015 0.00015 2.10406 A26 2.09780 -0.00006 0.00000 -0.00032 -0.00032 2.09748 A27 2.09035 0.00005 0.00000 0.00047 0.00047 2.09083 A28 2.09501 0.00001 0.00000 -0.00014 -0.00014 2.09487 A29 2.08556 0.00009 0.00000 0.00085 0.00085 2.08640 A30 2.09915 -0.00004 0.00000 -0.00043 -0.00043 2.09872 A31 2.09846 -0.00006 0.00000 -0.00041 -0.00041 2.09805 A32 2.10003 -0.00001 0.00000 -0.00051 -0.00051 2.09951 A33 2.09395 0.00003 0.00000 0.00043 0.00043 2.09438 A34 2.08921 -0.00001 0.00000 0.00008 0.00008 2.08929 A35 2.10214 -0.00003 0.00000 -0.00040 -0.00040 2.10174 A36 2.08762 -0.00005 0.00000 -0.00021 -0.00021 2.08741 A37 2.09337 0.00008 0.00000 0.00065 0.00065 2.09402 A38 1.84846 -0.00008 0.00000 0.00056 0.00056 1.84902 D1 3.13721 -0.00002 0.00000 0.00210 0.00209 3.13929 D2 -1.04742 0.00008 0.00000 0.00384 0.00382 -1.04360 D3 1.03943 -0.00007 0.00000 -0.00061 -0.00063 1.03880 D4 0.95830 0.00008 0.00000 0.00119 0.00119 0.95949 D5 3.05686 0.00018 0.00000 0.00294 0.00293 3.05979 D6 -1.13948 0.00003 0.00000 -0.00152 -0.00152 -1.14099 D7 -0.99506 -0.00009 0.00000 -0.00174 -0.00172 -0.99678 D8 1.10350 0.00001 0.00000 0.00000 0.00002 1.10352 D9 -3.09283 -0.00014 0.00000 -0.00445 -0.00444 -3.09727 D10 2.48879 -0.00032 0.00000 -0.01920 -0.01921 2.46958 D11 -1.67258 -0.00041 0.00000 -0.01742 -0.01743 -1.69001 D12 0.36832 0.00094 0.00000 -0.00655 -0.00652 0.36180 D13 1.56175 -0.00009 0.00000 -0.01097 -0.01097 1.55077 D14 -0.62116 0.00045 0.00000 -0.00839 -0.00833 -0.62950 D15 -2.75690 -0.00004 0.00000 -0.00906 -0.00911 -2.76601 D16 -1.72850 0.00055 0.00000 0.05491 0.05491 -1.67359 D17 1.46526 0.00043 0.00000 0.04956 0.04956 1.51482 D18 0.15169 -0.00020 0.00000 0.03691 0.03692 0.18861 D19 -2.93774 -0.00032 0.00000 0.03156 0.03157 -2.90617 D20 2.91243 0.00027 0.00000 0.05620 0.05619 2.96862 D21 -0.17700 0.00015 0.00000 0.05085 0.05084 -0.12616 D22 1.58254 -0.00060 0.00000 -0.01621 -0.01624 1.56630 D23 -3.08111 0.00023 0.00000 -0.00900 -0.00902 -3.09014 D24 -0.30684 0.00038 0.00000 0.00784 0.00789 -0.29895 D25 -3.11605 -0.00006 0.00000 -0.00184 -0.00184 -3.11789 D26 0.02613 -0.00005 0.00000 -0.00080 -0.00081 0.02532 D27 -0.02480 0.00005 0.00000 0.00326 0.00326 -0.02154 D28 3.11738 0.00006 0.00000 0.00430 0.00430 3.12167 D29 3.11145 0.00002 0.00000 -0.00058 -0.00058 3.11087 D30 -0.04058 0.00012 0.00000 0.00442 0.00442 -0.03617 D31 0.02215 -0.00010 0.00000 -0.00592 -0.00592 0.01623 D32 -3.12988 -0.00000 0.00000 -0.00092 -0.00092 -3.13081 D33 0.01167 0.00002 0.00000 0.00084 0.00084 0.01250 D34 -3.13694 0.00003 0.00000 0.00270 0.00270 -3.13424 D35 -3.13052 0.00001 0.00000 -0.00022 -0.00022 -3.13073 D36 0.00406 0.00001 0.00000 0.00165 0.00165 0.00571 D37 0.00444 -0.00005 0.00000 -0.00234 -0.00234 0.00210 D38 3.13975 -0.00004 0.00000 -0.00147 -0.00148 3.13827 D39 -3.13012 -0.00006 0.00000 -0.00421 -0.00421 -3.13433 D40 0.00519 -0.00004 0.00000 -0.00335 -0.00335 0.00184 D41 -0.00705 0.00000 0.00000 -0.00033 -0.00033 -0.00737 D42 3.13442 -0.00002 0.00000 -0.00114 -0.00114 3.13327 D43 3.14083 -0.00002 0.00000 -0.00119 -0.00119 3.13964 D44 -0.00089 -0.00004 0.00000 -0.00200 -0.00200 -0.00290 D45 -0.00640 0.00008 0.00000 0.00451 0.00450 -0.00190 D46 -3.13752 -0.00002 0.00000 -0.00051 -0.00051 -3.13803 D47 3.13532 0.00009 0.00000 0.00532 0.00532 3.14064 D48 0.00420 0.00000 0.00000 0.00031 0.00030 0.00451 Item Value Threshold Converged? Maximum Force 0.002135 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.137492 0.001800 NO RMS Displacement 0.038012 0.001200 NO Predicted change in Energy=-1.001752D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.401744 -0.458848 0.072596 2 6 0 0.181032 0.142713 1.364129 3 1 0 1.066140 -0.410954 1.701249 4 1 0 0.470962 1.186185 1.203471 5 1 0 -0.560191 0.121828 2.169909 6 8 0 -1.515108 0.198112 -0.389864 7 1 0 -0.594336 -1.538754 0.278801 8 1 0 0.411476 -0.449867 -0.685969 9 6 0 -1.527896 0.340627 -2.626052 10 6 0 -2.235033 -0.968331 -2.752398 11 6 0 -1.477693 -2.120282 -2.977172 12 6 0 -2.097542 -3.355852 -3.129109 13 6 0 -3.485835 -3.454319 -3.073132 14 6 0 -4.248352 -2.306273 -2.866476 15 6 0 -3.628552 -1.071675 -2.708282 16 1 0 -4.225056 -0.184564 -2.544892 17 1 0 -5.329549 -2.373211 -2.829357 18 1 0 -3.970214 -4.416093 -3.194448 19 1 0 -1.497165 -4.242709 -3.296222 20 1 0 -0.400256 -2.035250 -3.029577 21 8 0 -0.342123 0.496511 -2.896100 22 8 0 -2.390432 1.405080 -2.625665 23 1 0 -1.835286 2.197047 -2.588227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539338 0.000000 3 H 2.193054 1.097093 0.000000 4 H 2.178675 1.094853 1.775633 0.000000 5 H 2.181975 1.095048 1.774388 1.769219 0.000000 6 O 1.372970 2.440585 3.377360 2.731205 2.733153 7 H 1.116159 2.146268 2.460177 3.068414 2.516941 8 H 1.112128 2.146429 2.475663 2.500038 3.070344 9 C 3.031515 4.345245 5.100925 4.401778 4.897507 10 C 3.406040 4.900773 5.571658 5.254830 5.312499 11 C 3.635810 5.169082 5.592898 5.675188 5.688701 12 C 4.638888 6.133600 6.481795 6.782224 6.522063 13 C 5.327295 6.787771 7.264796 7.448480 6.988398 14 C 5.181459 6.596589 7.259488 7.143784 6.698013 15 C 4.303618 5.707206 6.474615 6.099652 5.885239 16 H 4.641572 5.899251 6.788057 6.162934 5.979503 17 H 6.030703 7.367611 8.079707 7.910684 7.346064 18 H 6.250388 7.667867 8.085410 8.393525 7.810078 19 H 5.183290 6.615674 6.799088 7.320769 7.057316 20 H 3.479731 4.938226 5.212425 5.390302 5.631450 21 O 3.119202 4.306786 4.893088 4.235946 5.084524 22 O 3.835325 4.911665 5.828212 4.785162 5.290941 23 H 4.023531 4.889473 5.798236 4.551659 5.345303 6 7 8 9 10 6 O 0.000000 7 H 2.076448 0.000000 8 H 2.054089 1.768648 0.000000 9 C 2.240761 3.583543 2.854815 0.000000 10 C 2.731381 3.493628 3.397491 1.493110 0.000000 11 C 3.474264 3.423428 3.407178 2.486339 1.396810 12 C 4.524748 4.144313 4.550698 3.773794 2.420965 13 C 4.942058 4.823444 5.469398 4.293602 2.801341 14 C 4.458270 4.881975 5.469447 3.803257 2.420032 15 C 3.384385 4.283374 4.560507 2.532610 1.398042 16 H 3.483447 4.794705 5.002341 2.749015 2.148847 17 H 5.206993 5.725312 6.422829 4.675341 3.399359 18 H 5.931620 5.633746 6.420485 5.377209 3.885013 19 H 5.307365 4.572446 4.984173 4.632174 3.400256 20 H 3.633027 3.351051 2.943611 2.660675 2.140455 21 O 2.783191 3.779671 2.519568 1.226084 2.397815 22 O 2.687335 4.508663 3.879941 1.370047 2.381867 23 H 2.988487 4.869910 3.958874 1.882077 3.194741 11 12 13 14 15 11 C 0.000000 12 C 1.390658 0.000000 13 C 2.412778 1.392905 0.000000 14 C 2.779100 2.407607 1.393610 0.000000 15 C 2.407919 2.781825 2.414639 1.390471 0.000000 16 H 3.388492 3.863249 3.393639 2.146068 1.081424 17 H 3.862980 3.391357 2.151163 1.083903 2.145238 18 H 3.395676 2.152970 1.083674 2.153199 3.396796 19 H 2.146361 1.083926 2.150845 3.391680 3.865740 20 H 1.082057 2.152830 3.396535 3.861074 3.384317 21 O 2.853717 4.239869 5.052061 4.807816 3.646244 22 O 3.658529 4.796427 5.001390 4.157403 2.770213 23 H 4.349539 5.585340 5.907401 5.116659 3.730249 16 17 18 19 20 16 H 0.000000 17 H 2.467994 0.000000 18 H 4.288671 2.480816 0.000000 19 H 4.947163 4.289540 2.481208 0.000000 20 H 4.276570 4.944920 4.294205 2.479352 0.000000 21 O 3.957825 5.754491 6.114387 4.894326 2.535943 22 O 2.428856 4.791177 6.058489 5.757178 3.994973 23 H 3.374160 5.758061 6.975603 6.487376 4.490706 21 22 23 21 O 0.000000 22 O 2.257034 0.000000 23 H 2.283888 0.967884 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.228956 -1.131161 -0.086268 2 6 0 -3.674156 -1.492462 -0.474107 3 1 0 -4.053658 -2.329106 0.125576 4 1 0 -4.337072 -0.634433 -0.322346 5 1 0 -3.732136 -1.777257 -1.529882 6 8 0 -1.705918 -0.089422 -0.811704 7 1 0 -1.626864 -2.066206 -0.181059 8 1 0 -2.232700 -0.898665 1.001280 9 6 0 -0.437872 1.253595 0.456908 10 6 0 0.782291 0.437397 0.184147 11 6 0 1.154043 -0.541771 1.108326 12 6 0 2.298816 -1.305457 0.907806 13 6 0 3.096662 -1.090056 -0.213457 14 6 0 2.740914 -0.102880 -1.130559 15 6 0 1.592968 0.656608 -0.933562 16 1 0 1.319927 1.419090 -1.650184 17 1 0 3.360579 0.076250 -2.001636 18 1 0 3.990642 -1.682400 -0.369270 19 1 0 2.571785 -2.066602 1.629637 20 1 0 0.535293 -0.697113 1.982320 21 8 0 -1.027012 1.249055 1.532164 22 8 0 -0.566079 2.310123 -0.405844 23 1 0 -1.351977 2.795514 -0.116777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3555433 0.6056485 0.5271614 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 685.8682008395 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.18D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999945 -0.009238 0.001151 0.004828 Ang= -1.20 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10603200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1578 728. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 1683 1146. Error on total polarization charges = 0.02233 SCF Done: E(RB3LYP) = -575.553847382 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000270175 -0.000343625 -0.000534270 2 6 -0.000151367 0.000285079 -0.000084826 3 1 -0.000032122 -0.000023231 -0.000061510 4 1 -0.000000538 -0.000000912 0.000008848 5 1 -0.000025419 -0.000080416 -0.000028861 6 8 -0.000426496 0.000415850 0.000307661 7 1 0.000122474 0.000181450 -0.000071648 8 1 0.000206108 -0.000106446 -0.000106348 9 6 0.000082081 -0.000299817 0.000770830 10 6 0.000014661 0.000059569 0.000090526 11 6 0.000106202 -0.000173850 -0.000090825 12 6 0.000048310 0.000107088 0.000021955 13 6 -0.000100738 -0.000028634 0.000002275 14 6 0.000038744 -0.000034783 0.000069852 15 6 -0.000060127 -0.000095116 -0.000020196 16 1 -0.000041968 0.000016052 0.000008377 17 1 -0.000009771 -0.000008844 0.000013234 18 1 -0.000001942 0.000005825 -0.000022392 19 1 0.000002741 0.000013378 -0.000042000 20 1 -0.000014693 -0.000000877 -0.000029911 21 8 0.000347986 0.000141214 -0.000314083 22 8 0.000154092 -0.000023573 0.000080039 23 1 0.000011957 -0.000005381 0.000033273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770830 RMS 0.000180381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001434116 RMS 0.000190212 Search for a saddle point. Step number 5 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.00354 0.00108 0.00238 0.00310 0.00532 Eigenvalues --- 0.00663 0.01633 0.01723 0.01761 0.02023 Eigenvalues --- 0.02341 0.02418 0.02649 0.02849 0.02910 Eigenvalues --- 0.04370 0.04423 0.05010 0.06120 0.07512 Eigenvalues --- 0.08037 0.09456 0.09846 0.10434 0.10693 Eigenvalues --- 0.11177 0.11538 0.11641 0.11893 0.12335 Eigenvalues --- 0.12582 0.12738 0.13683 0.15845 0.16005 Eigenvalues --- 0.19375 0.19519 0.19592 0.20779 0.22948 Eigenvalues --- 0.23085 0.25973 0.26920 0.27011 0.28360 Eigenvalues --- 0.30874 0.32431 0.32491 0.33473 0.34020 Eigenvalues --- 0.35315 0.35462 0.35672 0.36194 0.36707 Eigenvalues --- 0.38951 0.40618 0.41262 0.45278 0.45656 Eigenvalues --- 0.49936 0.51597 0.71892 Eigenvectors required to have negative eigenvalues: R8 D18 D19 D24 D15 1 -0.84906 0.26374 0.25358 -0.18138 -0.13802 D14 A15 D13 A14 D23 1 -0.13417 0.12657 -0.11955 0.10695 0.09903 RFO step: Lambda0=8.854437907D-05 Lambda=-7.28320361D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06657193 RMS(Int)= 0.00189427 Iteration 2 RMS(Cart)= 0.00258947 RMS(Int)= 0.00002860 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00002849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90893 -0.00015 0.00000 0.00090 0.00090 2.90983 R2 2.59454 -0.00037 0.00000 -0.00327 -0.00327 2.59127 R3 2.10923 -0.00021 0.00000 0.00163 0.00163 2.11086 R4 2.10162 0.00022 0.00000 0.00186 0.00186 2.10348 R5 2.07321 -0.00003 0.00000 0.00034 0.00034 2.07354 R6 2.06897 -0.00000 0.00000 0.00012 0.00012 2.06909 R7 2.06934 -0.00000 0.00000 0.00012 0.00012 2.06946 R8 4.23443 -0.00059 0.00000 0.09624 0.09624 4.33066 R9 2.82157 0.00013 0.00000 -0.00300 -0.00300 2.81857 R10 2.31696 0.00043 0.00000 -0.00370 -0.00370 2.31326 R11 2.58901 -0.00013 0.00000 -0.00468 -0.00468 2.58433 R12 2.63959 0.00015 0.00000 0.00011 0.00011 2.63970 R13 2.64192 0.00012 0.00000 0.00040 0.00040 2.64232 R14 2.62796 -0.00005 0.00000 0.00024 0.00024 2.62820 R15 2.04479 -0.00001 0.00000 0.00001 0.00001 2.04480 R16 2.63221 0.00007 0.00000 -0.00037 -0.00037 2.63184 R17 2.04832 -0.00000 0.00000 -0.00009 -0.00009 2.04823 R18 2.63354 -0.00005 0.00000 0.00054 0.00054 2.63408 R19 2.04785 -0.00000 0.00000 -0.00004 -0.00004 2.04781 R20 2.62761 0.00000 0.00000 -0.00092 -0.00092 2.62669 R21 2.04828 0.00001 0.00000 -0.00006 -0.00006 2.04822 R22 2.04360 0.00004 0.00000 0.00003 0.00003 2.04363 R23 1.82904 0.00001 0.00000 0.00041 0.00041 1.82945 A1 1.98517 -0.00055 0.00000 0.00259 0.00259 1.98776 A2 1.86337 0.00015 0.00000 -0.00220 -0.00220 1.86117 A3 1.86742 0.00011 0.00000 -0.00086 -0.00087 1.86655 A4 1.96628 0.00021 0.00000 0.00024 0.00025 1.96653 A5 1.93837 0.00021 0.00000 0.00373 0.00372 1.94209 A6 1.83382 -0.00011 0.00000 -0.00425 -0.00425 1.82957 A7 1.94554 -0.00009 0.00000 0.00043 0.00043 1.94597 A8 1.92793 0.00006 0.00000 0.00020 0.00020 1.92813 A9 1.93229 -0.00009 0.00000 -0.00105 -0.00105 1.93123 A10 1.88855 0.00003 0.00000 -0.00023 -0.00023 1.88832 A11 1.88637 0.00006 0.00000 0.00017 0.00017 1.88654 A12 1.88116 0.00004 0.00000 0.00050 0.00050 1.88166 A13 1.95110 -0.00143 0.00000 -0.01628 -0.01628 1.93483 A14 1.60219 0.00001 0.00000 -0.01871 -0.01869 1.58350 A15 1.79504 0.00032 0.00000 -0.00959 -0.00956 1.78548 A16 1.62355 -0.00033 0.00000 0.00148 0.00150 1.62505 A17 2.15418 -0.00002 0.00000 0.00542 0.00523 2.15941 A18 1.96382 0.00014 0.00000 0.00309 0.00297 1.96679 A19 2.10615 -0.00013 0.00000 0.00145 0.00134 2.10749 A20 2.07125 -0.00000 0.00000 -0.00040 -0.00040 2.07085 A21 2.13436 0.00007 0.00000 -0.00036 -0.00036 2.13400 A22 2.07665 -0.00007 0.00000 0.00073 0.00073 2.07738 A23 2.10440 -0.00002 0.00000 -0.00063 -0.00063 2.10377 A24 2.07472 0.00002 0.00000 0.00053 0.00053 2.07525 A25 2.10406 0.00000 0.00000 0.00010 0.00010 2.10416 A26 2.09748 0.00006 0.00000 -0.00003 -0.00003 2.09745 A27 2.09083 -0.00003 0.00000 -0.00009 -0.00009 2.09074 A28 2.09487 -0.00003 0.00000 0.00011 0.00011 2.09498 A29 2.08640 -0.00002 0.00000 0.00035 0.00035 2.08676 A30 2.09872 0.00002 0.00000 -0.00010 -0.00010 2.09862 A31 2.09805 0.00000 0.00000 -0.00026 -0.00026 2.09779 A32 2.09951 0.00002 0.00000 -0.00001 -0.00001 2.09950 A33 2.09438 -0.00001 0.00000 -0.00011 -0.00011 2.09427 A34 2.08929 -0.00001 0.00000 0.00012 0.00012 2.08941 A35 2.10174 0.00003 0.00000 -0.00041 -0.00041 2.10133 A36 2.08741 0.00001 0.00000 0.00022 0.00022 2.08763 A37 2.09402 -0.00004 0.00000 0.00018 0.00018 2.09420 A38 1.84902 -0.00003 0.00000 0.00187 0.00187 1.85089 D1 3.13929 -0.00000 0.00000 -0.00406 -0.00406 3.13523 D2 -1.04360 0.00001 0.00000 -0.00392 -0.00392 -1.04752 D3 1.03880 0.00004 0.00000 -0.00385 -0.00385 1.03496 D4 0.95949 -0.00001 0.00000 -0.00447 -0.00447 0.95502 D5 3.05979 0.00000 0.00000 -0.00434 -0.00434 3.05546 D6 -1.14099 0.00004 0.00000 -0.00426 -0.00426 -1.14525 D7 -0.99678 -0.00001 0.00000 0.00174 0.00174 -0.99504 D8 1.10352 0.00000 0.00000 0.00187 0.00187 1.10539 D9 -3.09727 0.00004 0.00000 0.00195 0.00195 -3.09532 D10 2.46958 -0.00002 0.00000 0.05486 0.05487 2.52445 D11 -1.69001 -0.00007 0.00000 0.05409 0.05410 -1.63591 D12 0.36180 0.00007 0.00000 0.05139 0.05138 0.41318 D13 1.55077 -0.00003 0.00000 0.06499 0.06508 1.61585 D14 -0.62950 -0.00007 0.00000 0.06684 0.06675 -0.56275 D15 -2.76601 0.00010 0.00000 0.06686 0.06686 -2.69915 D16 -1.67359 -0.00035 0.00000 -0.04328 -0.04327 -1.71685 D17 1.51482 -0.00033 0.00000 -0.04255 -0.04254 1.47227 D18 0.18861 0.00003 0.00000 -0.06679 -0.06683 0.12178 D19 -2.90617 0.00006 0.00000 -0.06607 -0.06611 -2.97228 D20 2.96862 -0.00001 0.00000 -0.03725 -0.03722 2.93140 D21 -0.12616 0.00001 0.00000 -0.03653 -0.03650 -0.16266 D22 1.56630 0.00007 0.00000 0.01212 0.01213 1.57843 D23 -3.09014 -0.00005 0.00000 -0.00733 -0.00732 -3.09746 D24 -0.29895 -0.00007 0.00000 0.02221 0.02220 -0.27675 D25 -3.11789 0.00003 0.00000 0.00079 0.00079 -3.11710 D26 0.02532 -0.00001 0.00000 0.00066 0.00066 0.02598 D27 -0.02154 0.00001 0.00000 0.00006 0.00006 -0.02147 D28 3.12167 -0.00003 0.00000 -0.00007 -0.00007 3.12161 D29 3.11087 0.00001 0.00000 0.00129 0.00129 3.11216 D30 -0.03617 -0.00002 0.00000 -0.00086 -0.00086 -0.03703 D31 0.01623 0.00003 0.00000 0.00205 0.00205 0.01828 D32 -3.13081 0.00000 0.00000 -0.00011 -0.00011 -3.13091 D33 0.01250 -0.00003 0.00000 -0.00161 -0.00161 0.01089 D34 -3.13424 -0.00004 0.00000 -0.00242 -0.00242 -3.13666 D35 -3.13073 0.00001 0.00000 -0.00148 -0.00148 -3.13221 D36 0.00571 -0.00000 0.00000 -0.00228 -0.00228 0.00343 D37 0.00210 0.00001 0.00000 0.00104 0.00104 0.00315 D38 3.13827 -0.00000 0.00000 0.00086 0.00086 3.13913 D39 -3.13433 0.00002 0.00000 0.00185 0.00185 -3.13248 D40 0.00184 0.00001 0.00000 0.00166 0.00166 0.00351 D41 -0.00737 0.00002 0.00000 0.00106 0.00106 -0.00631 D42 3.13327 -0.00000 0.00000 0.00118 0.00119 3.13446 D43 3.13964 0.00004 0.00000 0.00125 0.00125 3.14089 D44 -0.00290 0.00001 0.00000 0.00137 0.00137 -0.00153 D45 -0.00190 -0.00005 0.00000 -0.00262 -0.00262 -0.00452 D46 -3.13803 -0.00002 0.00000 -0.00046 -0.00046 -3.13849 D47 3.14064 -0.00002 0.00000 -0.00274 -0.00274 3.13790 D48 0.00451 0.00001 0.00000 -0.00058 -0.00058 0.00393 Item Value Threshold Converged? Maximum Force 0.001434 0.000450 NO RMS Force 0.000190 0.000300 YES Maximum Displacement 0.245838 0.001800 NO RMS Displacement 0.066838 0.001200 NO Predicted change in Energy= 8.079604D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370627 -0.423845 0.074357 2 6 0 0.140153 0.144741 1.411086 3 1 0 1.053666 -0.365118 1.742060 4 1 0 0.360930 1.212728 1.313605 5 1 0 -0.616528 0.029230 2.194261 6 8 0 -1.517264 0.174190 -0.381583 7 1 0 -0.487705 -1.525234 0.219174 8 1 0 0.458861 -0.319775 -0.660582 9 6 0 -1.506707 0.321777 -2.668490 10 6 0 -2.226602 -0.980178 -2.774823 11 6 0 -1.485864 -2.135923 -3.033282 12 6 0 -2.120161 -3.366168 -3.169082 13 6 0 -3.505826 -3.455050 -3.061036 14 6 0 -4.252134 -2.302757 -2.819807 15 6 0 -3.618532 -1.073479 -2.680245 16 1 0 -4.202112 -0.183042 -2.490315 17 1 0 -5.331470 -2.362870 -2.741055 18 1 0 -4.001375 -4.412701 -3.168927 19 1 0 -1.533110 -4.255992 -3.364988 20 1 0 -0.410461 -2.058345 -3.124675 21 8 0 -0.315956 0.462126 -2.915268 22 8 0 -2.353923 1.395272 -2.677436 23 1 0 -1.790001 2.181534 -2.645739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539815 0.000000 3 H 2.193922 1.097272 0.000000 4 H 2.179285 1.094917 1.775685 0.000000 5 H 2.181682 1.095113 1.774695 1.769646 0.000000 6 O 1.371241 2.441630 3.377927 2.734929 2.732638 7 H 1.117021 2.145617 2.457820 3.068289 2.516728 8 H 1.113111 2.146894 2.475589 2.501114 3.070568 9 C 3.061019 4.403002 5.145900 4.487643 4.952206 10 C 3.445573 4.938502 5.616110 5.312194 5.320060 11 C 3.719191 5.253357 5.691121 5.789606 5.724581 12 C 4.715721 6.197857 6.572579 6.871432 6.523425 13 C 5.371068 6.800848 7.307967 7.475122 6.935877 14 C 5.193514 6.571368 7.260619 7.122084 6.617905 15 C 4.307986 5.687772 6.472093 6.083888 5.829991 16 H 4.616904 5.846677 6.750508 6.102404 5.903111 17 H 6.024643 7.312116 8.053527 7.850388 7.232577 18 H 6.293822 7.674571 8.127372 8.412387 7.742850 19 H 5.278807 6.706499 6.921867 7.442010 7.078735 20 H 3.592629 5.072464 5.356846 5.567162 5.717649 21 O 3.118620 4.361892 4.924521 4.347982 5.136635 22 O 3.849028 4.949773 5.851716 4.830337 5.349583 23 H 4.025115 4.932733 5.815898 4.608850 5.425408 6 7 8 9 10 6 O 0.000000 7 H 2.075799 0.000000 8 H 2.055945 1.767226 0.000000 9 C 2.291689 3.576089 2.882142 0.000000 10 C 2.750150 3.504977 3.481071 1.491523 0.000000 11 C 3.516975 3.456549 3.565116 2.484712 1.396868 12 C 4.546182 4.187389 4.714279 3.771983 2.420686 13 C 4.930034 4.857265 5.595612 4.291269 2.800594 14 C 4.422637 4.900089 5.548688 3.801110 2.419507 15 C 3.354974 4.291012 4.612183 2.531142 1.398255 16 H 3.432605 4.789533 5.009120 2.748053 2.149188 17 H 5.152859 5.738175 6.483096 4.673479 3.398997 18 H 5.914361 5.671205 6.552674 5.374857 3.884244 19 H 5.341111 4.625594 5.174510 4.630526 3.400027 20 H 3.705911 3.386960 3.138487 2.659857 2.140843 21 O 2.818795 3.715349 2.509047 1.224126 2.398027 22 O 2.731663 4.516909 3.862750 1.367570 2.380852 23 H 3.038128 4.862492 3.905737 1.881348 3.194324 11 12 13 14 15 11 C 0.000000 12 C 1.390783 0.000000 13 C 2.412699 1.392711 0.000000 14 C 2.779506 2.407934 1.393896 0.000000 15 C 2.408670 2.782175 2.414454 1.389983 0.000000 16 H 3.389183 3.863617 3.393608 2.145753 1.081442 17 H 3.863364 3.391507 2.151330 1.083874 2.144851 18 H 3.395573 2.152719 1.083653 2.153283 3.396437 19 H 2.146382 1.083879 2.150698 3.391967 3.866037 20 H 1.082064 2.153008 3.396487 3.861493 3.385143 21 O 2.851749 4.239742 5.053790 4.811152 3.649702 22 O 3.653695 4.792460 4.999965 4.159193 2.773801 23 H 4.345472 5.582105 5.906574 5.118717 3.733608 16 17 18 19 20 16 H 0.000000 17 H 2.467786 0.000000 18 H 4.288453 2.480732 0.000000 19 H 4.947478 4.289608 2.480994 0.000000 20 H 4.277358 4.945324 4.294137 2.479464 0.000000 21 O 3.962201 5.759022 6.116420 4.893296 2.530920 22 O 2.437599 4.795150 6.057079 5.751803 3.988049 23 H 3.381369 5.762178 6.974800 6.482673 4.484315 21 22 23 21 O 0.000000 22 O 2.254026 0.000000 23 H 2.280749 0.968102 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.276144 -1.105015 -0.008586 2 6 0 -3.692590 -1.520068 -0.447268 3 1 0 -4.108425 -2.291061 0.213532 4 1 0 -4.366431 -0.657192 -0.432193 5 1 0 -3.679992 -1.917453 -1.467659 6 8 0 -1.705746 -0.147306 -0.807173 7 1 0 -1.669397 -2.041570 0.040990 8 1 0 -2.351779 -0.758444 1.046489 9 6 0 -0.413510 1.283923 0.431192 10 6 0 0.794271 0.448016 0.172027 11 6 0 1.199691 -0.464202 1.149132 12 6 0 2.336796 -1.242555 0.960890 13 6 0 3.091434 -1.109677 -0.202084 14 6 0 2.701494 -0.189221 -1.173502 15 6 0 1.563052 0.586331 -0.987698 16 1 0 1.263410 1.296907 -1.745863 17 1 0 3.287362 -0.075355 -2.078253 18 1 0 3.978900 -1.713964 -0.348868 19 1 0 2.637774 -1.949870 1.725031 20 1 0 0.613668 -0.556153 2.054110 21 8 0 -1.005497 1.309170 1.502359 22 8 0 -0.551185 2.305033 -0.468045 23 1 0 -1.332619 2.803787 -0.189069 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3401086 0.6001483 0.5255693 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 684.3188147724 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.16D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999761 0.021536 -0.003462 0.001429 Ang= 2.51 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10580652. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1862. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1854 1572. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1862. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1612 678. Error on total polarization charges = 0.02233 SCF Done: E(RB3LYP) = -575.553848798 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143755 -0.000679902 -0.000552323 2 6 -0.000115388 0.000167004 -0.000053541 3 1 -0.000047900 0.000016707 -0.000086290 4 1 -0.000041285 0.000041248 0.000084391 5 1 0.000032375 -0.000023775 -0.000016596 6 8 -0.000282049 0.000415599 0.000221772 7 1 0.000089669 0.000131677 0.000060468 8 1 0.000169405 0.000040920 -0.000105600 9 6 0.000000094 -0.000092938 0.000679050 10 6 -0.000064286 -0.000161324 -0.000112087 11 6 -0.000128675 -0.000007768 0.000146049 12 6 0.000060226 0.000038532 -0.000035814 13 6 -0.000047894 0.000037757 0.000019252 14 6 -0.000007521 -0.000094470 -0.000011633 15 6 0.000057488 0.000040120 -0.000159533 16 1 -0.000004777 -0.000001387 0.000007991 17 1 -0.000004658 -0.000010124 -0.000008894 18 1 0.000006504 -0.000001428 -0.000010802 19 1 0.000007831 0.000001144 0.000013008 20 1 0.000050636 -0.000011083 -0.000012248 21 8 0.000585719 0.000120680 -0.000366074 22 8 -0.000160272 0.000034908 0.000226722 23 1 -0.000011487 -0.000002095 0.000072732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679902 RMS 0.000186726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001239230 RMS 0.000171211 Search for a saddle point. Step number 6 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00129 0.00096 0.00233 0.00316 0.00494 Eigenvalues --- 0.00660 0.01631 0.01723 0.01757 0.02021 Eigenvalues --- 0.02340 0.02418 0.02651 0.02849 0.02910 Eigenvalues --- 0.04370 0.04422 0.05009 0.06119 0.07512 Eigenvalues --- 0.08179 0.09635 0.09838 0.10470 0.10694 Eigenvalues --- 0.11177 0.11538 0.11643 0.11898 0.12335 Eigenvalues --- 0.12582 0.12736 0.13682 0.15843 0.16003 Eigenvalues --- 0.19375 0.19519 0.19592 0.20774 0.22946 Eigenvalues --- 0.23092 0.25974 0.26934 0.27010 0.28363 Eigenvalues --- 0.30879 0.32433 0.32491 0.33473 0.34019 Eigenvalues --- 0.35315 0.35461 0.35672 0.36194 0.36706 Eigenvalues --- 0.38957 0.40618 0.41261 0.45278 0.45656 Eigenvalues --- 0.49936 0.51597 0.71932 Eigenvectors required to have negative eigenvalues: R8 D15 D14 D13 D24 1 -0.80595 -0.22663 -0.22090 -0.20929 -0.17749 D21 D20 D18 D19 A15 1 -0.14409 -0.14111 0.14076 0.13778 0.11229 RFO step: Lambda0=7.180465413D-05 Lambda=-9.65791782D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07277825 RMS(Int)= 0.00279357 Iteration 2 RMS(Cart)= 0.00430968 RMS(Int)= 0.00006215 Iteration 3 RMS(Cart)= 0.00002154 RMS(Int)= 0.00006175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90983 -0.00004 0.00000 0.00291 0.00291 2.91274 R2 2.59127 -0.00016 0.00000 -0.00633 -0.00633 2.58494 R3 2.11086 -0.00014 0.00000 0.00067 0.00067 2.11154 R4 2.10348 0.00020 0.00000 0.00408 0.00408 2.10755 R5 2.07354 -0.00008 0.00000 0.00020 0.00020 2.07374 R6 2.06909 0.00003 0.00000 0.00017 0.00017 2.06926 R7 2.06946 -0.00004 0.00000 0.00012 0.00012 2.06959 R8 4.33066 -0.00048 0.00000 0.12932 0.12932 4.45998 R9 2.81857 0.00024 0.00000 -0.00261 -0.00261 2.81596 R10 2.31326 0.00066 0.00000 -0.00379 -0.00379 2.30947 R11 2.58433 0.00011 0.00000 -0.00575 -0.00575 2.57858 R12 2.63970 -0.00003 0.00000 0.00081 0.00081 2.64051 R13 2.64232 -0.00001 0.00000 -0.00071 -0.00071 2.64161 R14 2.62820 -0.00001 0.00000 -0.00166 -0.00166 2.62654 R15 2.04480 0.00005 0.00000 0.00018 0.00018 2.04499 R16 2.63184 0.00003 0.00000 0.00127 0.00127 2.63311 R17 2.04823 0.00000 0.00000 -0.00010 -0.00010 2.04813 R18 2.63408 -0.00007 0.00000 -0.00135 -0.00135 2.63273 R19 2.04781 0.00000 0.00000 -0.00003 -0.00003 2.04777 R20 2.62669 0.00005 0.00000 0.00113 0.00113 2.62781 R21 2.04822 0.00001 0.00000 -0.00008 -0.00008 2.04815 R22 2.04363 0.00000 0.00000 0.00003 0.00003 2.04366 R23 1.82945 -0.00000 0.00000 0.00041 0.00041 1.82986 A1 1.98776 -0.00054 0.00000 -0.00215 -0.00215 1.98561 A2 1.86117 0.00009 0.00000 -0.00228 -0.00228 1.85888 A3 1.86655 0.00007 0.00000 -0.00286 -0.00286 1.86368 A4 1.96653 0.00028 0.00000 0.00570 0.00570 1.97223 A5 1.94209 0.00015 0.00000 0.00449 0.00449 1.94658 A6 1.82957 -0.00002 0.00000 -0.00361 -0.00363 1.82594 A7 1.94597 -0.00010 0.00000 0.00139 0.00139 1.94737 A8 1.92813 0.00011 0.00000 -0.00016 -0.00016 1.92797 A9 1.93123 -0.00000 0.00000 -0.00121 -0.00121 1.93002 A10 1.88832 0.00001 0.00000 0.00047 0.00047 1.88880 A11 1.88654 0.00004 0.00000 0.00043 0.00043 1.88696 A12 1.88166 -0.00005 0.00000 -0.00096 -0.00096 1.88070 A13 1.93483 -0.00124 0.00000 -0.03439 -0.03439 1.90044 A14 1.58350 0.00004 0.00000 -0.02329 -0.02326 1.56024 A15 1.78548 0.00013 0.00000 -0.01450 -0.01445 1.77103 A16 1.62505 -0.00022 0.00000 -0.00392 -0.00387 1.62118 A17 2.15941 0.00003 0.00000 0.00602 0.00560 2.16501 A18 1.96679 -0.00009 0.00000 0.00482 0.00451 1.97129 A19 2.10749 0.00006 0.00000 0.00332 0.00302 2.11051 A20 2.07085 0.00016 0.00000 0.00084 0.00084 2.07168 A21 2.13400 -0.00011 0.00000 -0.00128 -0.00128 2.13272 A22 2.07738 -0.00005 0.00000 0.00052 0.00052 2.07790 A23 2.10377 0.00002 0.00000 -0.00029 -0.00029 2.10348 A24 2.07525 0.00002 0.00000 0.00111 0.00111 2.07636 A25 2.10416 -0.00004 0.00000 -0.00082 -0.00082 2.10334 A26 2.09745 0.00001 0.00000 0.00004 0.00003 2.09748 A27 2.09074 0.00000 0.00000 0.00011 0.00011 2.09084 A28 2.09498 -0.00002 0.00000 -0.00013 -0.00013 2.09485 A29 2.08676 -0.00001 0.00000 0.00034 0.00034 2.08710 A30 2.09862 0.00001 0.00000 -0.00039 -0.00039 2.09824 A31 2.09779 0.00000 0.00000 0.00005 0.00005 2.09784 A32 2.09950 -0.00002 0.00000 -0.00022 -0.00022 2.09928 A33 2.09427 0.00001 0.00000 0.00033 0.00033 2.09460 A34 2.08941 0.00001 0.00000 -0.00011 -0.00011 2.08931 A35 2.10133 0.00005 0.00000 -0.00035 -0.00035 2.10098 A36 2.08763 -0.00002 0.00000 0.00056 0.00056 2.08819 A37 2.09420 -0.00002 0.00000 -0.00021 -0.00021 2.09399 A38 1.85089 -0.00001 0.00000 0.00285 0.00285 1.85375 D1 3.13523 0.00007 0.00000 0.01234 0.01234 -3.13562 D2 -1.04752 0.00009 0.00000 0.01375 0.01375 -1.03377 D3 1.03496 0.00009 0.00000 0.01169 0.01169 1.04664 D4 0.95502 0.00001 0.00000 0.00818 0.00818 0.96320 D5 3.05546 0.00002 0.00000 0.00959 0.00959 3.06505 D6 -1.14525 0.00003 0.00000 0.00753 0.00753 -1.13773 D7 -0.99504 -0.00004 0.00000 0.01456 0.01456 -0.98048 D8 1.10539 -0.00003 0.00000 0.01598 0.01598 1.12137 D9 -3.09532 -0.00002 0.00000 0.01391 0.01391 -3.08141 D10 2.52445 -0.00010 0.00000 -0.04619 -0.04620 2.47825 D11 -1.63591 -0.00017 0.00000 -0.04645 -0.04646 -1.68237 D12 0.41318 0.00009 0.00000 -0.04427 -0.04426 0.36892 D13 1.61585 0.00005 0.00000 0.10980 0.10992 1.72577 D14 -0.56275 -0.00001 0.00000 0.11237 0.11224 -0.45052 D15 -2.69915 -0.00004 0.00000 0.11299 0.11301 -2.58614 D16 -1.71685 0.00001 0.00000 0.05199 0.05200 -1.66485 D17 1.47227 -0.00002 0.00000 0.05000 0.05001 1.52228 D18 0.12178 0.00019 0.00000 0.01931 0.01925 0.14103 D19 -2.97228 0.00017 0.00000 0.01732 0.01726 -2.95502 D20 2.93140 0.00024 0.00000 0.06583 0.06589 2.99729 D21 -0.16266 0.00021 0.00000 0.06384 0.06389 -0.09876 D22 1.57843 -0.00000 0.00000 0.01500 0.01501 1.59344 D23 -3.09746 -0.00006 0.00000 -0.01160 -0.01162 -3.10907 D24 -0.27675 -0.00003 0.00000 0.03392 0.03393 -0.24282 D25 -3.11710 -0.00004 0.00000 0.00008 0.00008 -3.11702 D26 0.02598 -0.00002 0.00000 0.00204 0.00204 0.02802 D27 -0.02147 -0.00002 0.00000 0.00195 0.00195 -0.01952 D28 3.12161 0.00001 0.00000 0.00391 0.00392 3.12552 D29 3.11216 0.00004 0.00000 0.00029 0.00029 3.11246 D30 -0.03703 0.00003 0.00000 0.00007 0.00007 -0.03695 D31 0.01828 0.00001 0.00000 -0.00171 -0.00171 0.01656 D32 -3.13091 -0.00000 0.00000 -0.00194 -0.00194 -3.13285 D33 0.01089 0.00001 0.00000 -0.00098 -0.00098 0.00991 D34 -3.13666 0.00003 0.00000 0.00159 0.00159 -3.13506 D35 -3.13221 -0.00002 0.00000 -0.00297 -0.00297 -3.13518 D36 0.00343 0.00000 0.00000 -0.00040 -0.00040 0.00303 D37 0.00315 0.00000 0.00000 -0.00026 -0.00026 0.00288 D38 3.13913 0.00001 0.00000 0.00038 0.00038 3.13951 D39 -3.13248 -0.00001 0.00000 -0.00285 -0.00285 -3.13533 D40 0.00351 -0.00001 0.00000 -0.00221 -0.00220 0.00130 D41 -0.00631 -0.00001 0.00000 0.00050 0.00050 -0.00581 D42 3.13446 -0.00000 0.00000 0.00018 0.00018 3.13464 D43 3.14089 -0.00001 0.00000 -0.00014 -0.00014 3.14075 D44 -0.00153 -0.00000 0.00000 -0.00046 -0.00046 -0.00199 D45 -0.00452 0.00001 0.00000 0.00050 0.00050 -0.00402 D46 -3.13849 0.00002 0.00000 0.00072 0.00072 -3.13777 D47 3.13790 -0.00000 0.00000 0.00082 0.00082 3.13871 D48 0.00393 0.00001 0.00000 0.00104 0.00104 0.00496 Item Value Threshold Converged? Maximum Force 0.001239 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.288319 0.001800 NO RMS Displacement 0.072008 0.001200 NO Predicted change in Energy=-1.180642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330322 -0.426150 0.091986 2 6 0 0.173468 0.179175 1.416961 3 1 0 1.147210 -0.236223 1.705940 4 1 0 0.277904 1.265416 1.326356 5 1 0 -0.536248 -0.021753 2.226496 6 8 0 -1.539776 0.066780 -0.314672 7 1 0 -0.335134 -1.534834 0.231012 8 1 0 0.463786 -0.241334 -0.668974 9 6 0 -1.517745 0.303765 -2.662761 10 6 0 -2.244954 -0.991176 -2.784469 11 6 0 -1.506877 -2.157182 -3.003801 12 6 0 -2.148401 -3.381209 -3.152244 13 6 0 -3.538668 -3.454809 -3.095188 14 6 0 -4.281109 -2.293589 -2.891944 15 6 0 -3.639949 -1.069050 -2.739858 16 1 0 -4.220932 -0.171238 -2.578788 17 1 0 -5.363160 -2.341856 -2.852839 18 1 0 -4.039648 -4.408466 -3.212760 19 1 0 -1.564019 -4.279208 -3.315863 20 1 0 -0.427753 -2.092883 -3.053080 21 8 0 -0.323311 0.440960 -2.882032 22 8 0 -2.353220 1.382139 -2.630841 23 1 0 -1.783893 2.163847 -2.581425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541357 0.000000 3 H 2.196365 1.097378 0.000000 4 H 2.180597 1.095005 1.776146 0.000000 5 H 2.182218 1.095178 1.775108 1.769152 0.000000 6 O 1.367893 2.438522 3.375586 2.726474 2.733576 7 H 1.117377 2.145455 2.461534 3.068712 2.512334 8 H 1.115269 2.147612 2.471297 2.507227 3.071161 9 C 3.087294 4.418128 5.145787 4.479083 4.997412 10 C 3.501295 4.987033 5.678072 5.325026 5.382307 11 C 3.736931 5.274965 5.737240 5.800852 5.732206 12 C 4.750033 6.240596 6.659875 6.894631 6.543380 13 C 5.442825 6.880791 7.440940 7.509781 7.008618 14 C 5.291492 6.672667 7.405400 7.158573 6.736739 15 C 4.402987 5.777487 6.586017 6.110107 5.949324 16 H 4.725978 5.949752 6.868775 6.128104 6.057227 17 H 6.137702 7.432431 8.221987 7.893015 7.381165 18 H 6.367047 7.760871 8.276758 8.452087 7.816813 19 H 5.289754 6.730205 6.993926 7.462287 7.063992 20 H 3.560749 5.050245 5.345649 5.563774 5.672325 21 O 3.097857 4.335512 4.865234 4.330326 5.133859 22 O 3.843932 4.920973 5.803428 4.753509 5.372711 23 H 3.996008 4.874144 5.721294 4.508763 5.426745 6 7 8 9 10 6 O 0.000000 7 H 2.077042 0.000000 8 H 2.057845 1.766745 0.000000 9 C 2.360121 3.626698 2.863352 0.000000 10 C 2.777849 3.610554 3.517791 1.490141 0.000000 11 C 3.489772 3.496328 3.606301 2.484489 1.397296 12 C 4.506758 4.259513 4.780059 3.770458 2.420091 13 C 4.912070 5.001254 5.677374 4.289290 2.799952 14 C 4.441687 5.089134 5.627377 3.799336 2.419453 15 C 3.403288 4.468202 4.670580 2.528699 1.397879 16 H 3.517311 4.985359 5.059534 2.745888 2.149207 17 H 5.182865 5.953357 6.567706 4.671473 3.398855 18 H 5.888642 5.817280 6.642045 5.372859 3.883585 19 H 5.281605 4.649953 5.236644 4.629506 3.399589 20 H 3.660549 3.332454 3.147545 2.661644 2.141992 21 O 2.865508 3.687132 2.445951 1.222119 2.398592 22 O 2.785049 4.557588 3.797382 1.364525 2.380745 23 H 3.097652 4.867129 3.807155 1.880786 3.194992 11 12 13 14 15 11 C 0.000000 12 C 1.389903 0.000000 13 C 2.412543 1.393383 0.000000 14 C 2.779835 2.408136 1.393183 0.000000 15 C 2.409086 2.782240 2.414200 1.390579 0.000000 16 H 3.389794 3.863696 3.393227 2.146173 1.081458 17 H 3.863653 3.391839 2.150853 1.083833 2.145286 18 H 3.395125 2.153076 1.083635 2.152657 3.396335 19 H 2.145610 1.083824 2.151178 3.391897 3.866054 20 H 1.082160 2.151800 3.396234 3.861942 3.385933 21 O 2.857621 4.244166 5.055786 4.810615 3.646976 22 O 3.658167 4.796175 5.001697 4.158834 2.770539 23 H 4.350452 5.586264 5.908679 5.118715 3.731176 16 17 18 19 20 16 H 0.000000 17 H 2.468070 0.000000 18 H 4.288226 2.480344 0.000000 19 H 4.947512 4.289661 2.481144 0.000000 20 H 4.278536 4.945738 4.293391 2.477937 0.000000 21 O 3.957044 5.757169 6.118617 4.899750 2.541756 22 O 2.429823 4.793449 6.059189 5.756990 3.995182 23 H 3.375173 5.760745 6.977272 6.488505 4.492363 21 22 23 21 O 0.000000 22 O 2.251543 0.000000 23 H 2.278597 0.968320 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.330198 -1.081477 -0.018377 2 6 0 -3.759469 -1.427812 -0.479915 3 1 0 -4.249935 -2.123145 0.213046 4 1 0 -4.370729 -0.521669 -0.545491 5 1 0 -3.741981 -1.891414 -1.471974 6 8 0 -1.679031 -0.210064 -0.847685 7 1 0 -1.791834 -2.052971 0.103668 8 1 0 -2.415666 -0.675065 1.016682 9 6 0 -0.392708 1.273801 0.461393 10 6 0 0.814450 0.444312 0.187105 11 6 0 1.186192 -0.528237 1.118981 12 6 0 2.321851 -1.303279 0.915466 13 6 0 3.108908 -1.108526 -0.217728 14 6 0 2.752101 -0.130061 -1.143068 15 6 0 1.614140 0.643457 -0.942012 16 1 0 1.339781 1.399229 -1.665259 17 1 0 3.362857 0.031729 -2.023690 18 1 0 3.995536 -1.711075 -0.376128 19 1 0 2.595960 -2.058492 1.642921 20 1 0 0.574309 -0.670853 2.000077 21 8 0 -1.006509 1.260272 1.518106 22 8 0 -0.546482 2.299085 -0.425779 23 1 0 -1.333723 2.786316 -0.142052 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3617865 0.5908099 0.5187771 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 682.8461767373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.16D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999903 -0.013050 0.002569 0.004173 Ang= -1.60 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10818603. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1432 285. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 1897 498. Error on total polarization charges = 0.02241 SCF Done: E(RB3LYP) = -575.553727543 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001359763 0.000416833 0.000687752 2 6 0.000145370 -0.000349588 -0.000055826 3 1 0.000056532 -0.000014728 0.000064499 4 1 0.000051261 -0.000036654 -0.000139097 5 1 0.000158357 -0.000017132 0.000085170 6 8 -0.000659940 0.000391477 -0.000456320 7 1 -0.000251242 -0.000287924 0.000138240 8 1 -0.000590224 0.000082838 0.000347158 9 6 -0.000279647 0.000018397 0.001375053 10 6 0.000068434 -0.000230914 -0.000223464 11 6 0.000015422 0.000026858 -0.000320943 12 6 0.000007577 0.000016305 0.000092531 13 6 0.000019788 -0.000051089 0.000008492 14 6 0.000023631 0.000131822 -0.000009335 15 6 -0.000007161 -0.000070962 -0.000118501 16 1 0.000008100 -0.000008327 -0.000025755 17 1 0.000004707 0.000000006 0.000011504 18 1 0.000002644 0.000001824 -0.000012180 19 1 0.000003282 0.000002516 -0.000038898 20 1 -0.000040388 0.000074704 -0.000048753 21 8 0.000453874 -0.000163006 -0.000812853 22 8 -0.000516493 0.000107074 -0.000480114 23 1 -0.000033646 -0.000040330 -0.000068360 ------------------------------------------------------------------- Cartesian Forces: Max 0.001375053 RMS 0.000336124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001301183 RMS 0.000294558 Search for a saddle point. Step number 7 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00220 0.00149 0.00301 0.00332 0.00503 Eigenvalues --- 0.00665 0.01634 0.01723 0.01761 0.02024 Eigenvalues --- 0.02340 0.02418 0.02651 0.02849 0.02910 Eigenvalues --- 0.04370 0.04424 0.05009 0.06119 0.07517 Eigenvalues --- 0.08206 0.09698 0.09836 0.10473 0.10694 Eigenvalues --- 0.11177 0.11538 0.11644 0.11897 0.12335 Eigenvalues --- 0.12582 0.12745 0.13678 0.15848 0.15989 Eigenvalues --- 0.19374 0.19519 0.19592 0.20763 0.22948 Eigenvalues --- 0.23113 0.25976 0.26970 0.27010 0.28362 Eigenvalues --- 0.30873 0.32434 0.32491 0.33474 0.34015 Eigenvalues --- 0.35315 0.35461 0.35672 0.36194 0.36705 Eigenvalues --- 0.38981 0.40619 0.41260 0.45278 0.45656 Eigenvalues --- 0.49936 0.51597 0.71939 Eigenvectors required to have negative eigenvalues: R8 D24 D12 D10 D21 1 -0.86327 -0.17851 0.15515 0.15184 -0.14721 D18 D11 D20 D19 A15 1 0.14515 0.14430 -0.12460 0.12253 0.11794 RFO step: Lambda0=1.032758839D-06 Lambda=-1.34416932D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05931264 RMS(Int)= 0.00253357 Iteration 2 RMS(Cart)= 0.00370138 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00001132 RMS(Int)= 0.00000432 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91274 -0.00006 0.00000 -0.00099 -0.00099 2.91175 R2 2.58494 0.00121 0.00000 0.00288 0.00288 2.58782 R3 2.11154 0.00031 0.00000 0.00029 0.00029 2.11183 R4 2.10755 -0.00065 0.00000 -0.00207 -0.00207 2.10549 R5 2.07374 0.00007 0.00000 0.00013 0.00013 2.07388 R6 2.06926 -0.00003 0.00000 -0.00003 -0.00003 2.06923 R7 2.06959 -0.00002 0.00000 0.00004 0.00004 2.06962 R8 4.45998 0.00071 0.00000 -0.00979 -0.00979 4.45019 R9 2.81596 0.00006 0.00000 0.00017 0.00017 2.81612 R10 2.30947 0.00058 0.00000 0.00042 0.00042 2.30989 R11 2.57858 0.00036 0.00000 0.00004 0.00004 2.57861 R12 2.64051 -0.00006 0.00000 -0.00011 -0.00011 2.64040 R13 2.64161 -0.00008 0.00000 0.00011 0.00011 2.64172 R14 2.62654 -0.00002 0.00000 0.00036 0.00036 2.62689 R15 2.04499 -0.00003 0.00000 -0.00026 -0.00026 2.04473 R16 2.63311 0.00002 0.00000 -0.00031 -0.00031 2.63280 R17 2.04813 0.00000 0.00000 0.00001 0.00001 2.04814 R18 2.63273 0.00005 0.00000 0.00044 0.00044 2.63317 R19 2.04777 -0.00001 0.00000 -0.00002 -0.00002 2.04776 R20 2.62781 -0.00013 0.00000 -0.00056 -0.00056 2.62725 R21 2.04815 -0.00001 0.00000 -0.00002 -0.00002 2.04813 R22 2.04366 -0.00001 0.00000 -0.00003 -0.00003 2.04363 R23 1.82986 -0.00005 0.00000 -0.00008 -0.00008 1.82978 A1 1.98561 0.00130 0.00000 0.00481 0.00481 1.99043 A2 1.85888 -0.00033 0.00000 0.00015 0.00015 1.85904 A3 1.86368 -0.00029 0.00000 -0.00038 -0.00038 1.86331 A4 1.97223 -0.00051 0.00000 -0.00298 -0.00299 1.96924 A5 1.94658 -0.00049 0.00000 -0.00435 -0.00435 1.94223 A6 1.82594 0.00025 0.00000 0.00287 0.00286 1.82881 A7 1.94737 0.00004 0.00000 -0.00065 -0.00065 1.94672 A8 1.92797 -0.00020 0.00000 -0.00081 -0.00081 1.92716 A9 1.93002 0.00022 0.00000 0.00186 0.00186 1.93188 A10 1.88880 0.00003 0.00000 -0.00024 -0.00024 1.88855 A11 1.88696 -0.00014 0.00000 -0.00093 -0.00093 1.88603 A12 1.88070 0.00004 0.00000 0.00077 0.00077 1.88147 A13 1.90044 0.00073 0.00000 0.01610 0.01610 1.91653 A14 1.56024 0.00090 0.00000 0.01384 0.01385 1.57409 A15 1.77103 0.00006 0.00000 -0.00096 -0.00095 1.77008 A16 1.62118 -0.00005 0.00000 -0.00455 -0.00455 1.61663 A17 2.16501 -0.00044 0.00000 -0.00328 -0.00330 2.16172 A18 1.97129 -0.00020 0.00000 -0.00048 -0.00048 1.97081 A19 2.11051 0.00037 0.00000 0.00137 0.00136 2.11187 A20 2.07168 -0.00005 0.00000 -0.00060 -0.00061 2.07108 A21 2.13272 -0.00001 0.00000 0.00019 0.00019 2.13290 A22 2.07790 0.00006 0.00000 0.00021 0.00021 2.07811 A23 2.10348 -0.00002 0.00000 -0.00026 -0.00026 2.10321 A24 2.07636 -0.00005 0.00000 -0.00041 -0.00041 2.07595 A25 2.10334 0.00008 0.00000 0.00068 0.00067 2.10402 A26 2.09748 -0.00002 0.00000 0.00002 0.00002 2.09751 A27 2.09084 0.00001 0.00000 -0.00000 -0.00001 2.09084 A28 2.09485 0.00001 0.00000 -0.00002 -0.00002 2.09483 A29 2.08710 -0.00001 0.00000 0.00007 0.00007 2.08717 A30 2.09824 0.00001 0.00000 0.00005 0.00005 2.09828 A31 2.09784 -0.00000 0.00000 -0.00012 -0.00012 2.09772 A32 2.09928 -0.00000 0.00000 -0.00006 -0.00006 2.09921 A33 2.09460 0.00002 0.00000 0.00003 0.00003 2.09463 A34 2.08931 -0.00001 0.00000 0.00004 0.00004 2.08934 A35 2.10098 0.00000 0.00000 0.00002 0.00002 2.10100 A36 2.08819 -0.00001 0.00000 -0.00016 -0.00016 2.08804 A37 2.09399 0.00001 0.00000 0.00015 0.00015 2.09414 A38 1.85375 -0.00002 0.00000 -0.00020 -0.00020 1.85355 D1 -3.13562 0.00000 0.00000 0.00081 0.00082 -3.13480 D2 -1.03377 -0.00007 0.00000 -0.00047 -0.00047 -1.03424 D3 1.04664 0.00000 0.00000 0.00116 0.00116 1.04780 D4 0.96320 0.00003 0.00000 0.00129 0.00129 0.96449 D5 3.06505 -0.00004 0.00000 0.00000 0.00000 3.06505 D6 -1.13773 0.00003 0.00000 0.00164 0.00164 -1.13609 D7 -0.98048 0.00002 0.00000 -0.00185 -0.00185 -0.98234 D8 1.12137 -0.00005 0.00000 -0.00314 -0.00314 1.11823 D9 -3.08141 0.00002 0.00000 -0.00151 -0.00151 -3.08292 D10 2.47825 -0.00004 0.00000 -0.04058 -0.04058 2.43767 D11 -1.68237 0.00012 0.00000 -0.03900 -0.03900 -1.72138 D12 0.36892 -0.00024 0.00000 -0.04030 -0.04030 0.32862 D13 1.72577 -0.00029 0.00000 -0.08842 -0.08840 1.63737 D14 -0.45052 -0.00006 0.00000 -0.08824 -0.08825 -0.53877 D15 -2.58614 -0.00044 0.00000 -0.08824 -0.08825 -2.67439 D16 -1.66485 -0.00025 0.00000 -0.00760 -0.00760 -1.67245 D17 1.52228 -0.00007 0.00000 -0.00229 -0.00229 1.51999 D18 0.14103 0.00038 0.00000 0.00031 0.00030 0.14133 D19 -2.95502 0.00056 0.00000 0.00562 0.00561 -2.94941 D20 2.99729 -0.00058 0.00000 -0.00852 -0.00851 2.98878 D21 -0.09876 -0.00040 0.00000 -0.00321 -0.00320 -0.10197 D22 1.59344 -0.00024 0.00000 -0.01028 -0.01028 1.58316 D23 -3.10907 0.00071 0.00000 0.00281 0.00282 -3.10626 D24 -0.24282 -0.00036 0.00000 -0.00655 -0.00655 -0.24938 D25 -3.11702 0.00009 0.00000 0.00427 0.00427 -3.11275 D26 0.02802 0.00008 0.00000 0.00230 0.00230 0.03031 D27 -0.01952 -0.00008 0.00000 -0.00087 -0.00087 -0.02039 D28 3.12552 -0.00010 0.00000 -0.00284 -0.00284 3.12268 D29 3.11246 -0.00012 0.00000 -0.00503 -0.00504 3.10742 D30 -0.03695 -0.00009 0.00000 -0.00380 -0.00380 -0.04076 D31 0.01656 0.00006 0.00000 0.00031 0.00031 0.01688 D32 -3.13285 0.00009 0.00000 0.00155 0.00155 -3.13130 D33 0.00991 0.00005 0.00000 0.00092 0.00092 0.01083 D34 -3.13506 -0.00000 0.00000 -0.00102 -0.00102 -3.13609 D35 -3.13518 0.00006 0.00000 0.00292 0.00292 -3.13226 D36 0.00303 0.00001 0.00000 0.00098 0.00098 0.00401 D37 0.00288 0.00000 0.00000 -0.00040 -0.00040 0.00248 D38 3.13951 -0.00004 0.00000 -0.00124 -0.00124 3.13827 D39 -3.13533 0.00006 0.00000 0.00155 0.00155 -3.13378 D40 0.00130 0.00002 0.00000 0.00071 0.00071 0.00201 D41 -0.00581 -0.00002 0.00000 -0.00016 -0.00016 -0.00596 D42 3.13464 -0.00004 0.00000 -0.00064 -0.00064 3.13400 D43 3.14075 0.00002 0.00000 0.00068 0.00068 3.14143 D44 -0.00199 0.00000 0.00000 0.00020 0.00020 -0.00179 D45 -0.00402 -0.00001 0.00000 0.00020 0.00020 -0.00382 D46 -3.13777 -0.00004 0.00000 -0.00104 -0.00104 -3.13881 D47 3.13871 0.00000 0.00000 0.00068 0.00068 3.13939 D48 0.00496 -0.00003 0.00000 -0.00056 -0.00056 0.00441 Item Value Threshold Converged? Maximum Force 0.001301 0.000450 NO RMS Force 0.000295 0.000300 YES Maximum Displacement 0.283898 0.001800 NO RMS Displacement 0.061074 0.001200 NO Predicted change in Energy=-6.862609D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379507 -0.452985 0.112690 2 6 0 0.200765 0.172534 1.395723 3 1 0 1.137006 -0.316012 1.694337 4 1 0 0.404154 1.237607 1.243240 5 1 0 -0.508754 0.082561 2.225148 6 8 0 -1.546312 0.124951 -0.311406 7 1 0 -0.485366 -1.547379 0.312613 8 1 0 0.413625 -0.381760 -0.666576 9 6 0 -1.531566 0.323862 -2.657883 10 6 0 -2.244799 -0.979102 -2.777741 11 6 0 -1.493723 -2.136494 -2.998209 12 6 0 -2.122026 -3.367150 -3.150123 13 6 0 -3.511406 -3.455523 -3.096514 14 6 0 -4.266749 -2.302472 -2.892714 15 6 0 -3.639048 -1.071828 -2.736543 16 1 0 -4.229766 -0.180306 -2.576040 17 1 0 -5.348330 -2.362191 -2.856867 18 1 0 -4.002090 -4.414030 -3.217919 19 1 0 -1.527900 -4.258402 -3.315560 20 1 0 -0.415556 -2.059618 -3.047379 21 8 0 -0.338678 0.470266 -2.880832 22 8 0 -2.378768 1.393310 -2.635302 23 1 0 -1.817959 2.181283 -2.588929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540832 0.000000 3 H 2.195490 1.097449 0.000000 4 H 2.179534 1.094988 1.776033 0.000000 5 H 2.183115 1.095198 1.774584 1.769653 0.000000 6 O 1.369417 2.443119 3.379001 2.731162 2.740882 7 H 1.117530 2.145228 2.461202 3.068136 2.512975 8 H 1.114176 2.146073 2.470124 2.503964 3.070577 9 C 3.099486 4.410850 5.145147 4.449798 4.994834 10 C 3.480044 4.972409 5.645863 5.300853 5.400915 11 C 3.708554 5.244954 5.679337 5.742507 5.760020 12 C 4.709000 6.212040 6.587831 6.847409 6.587617 13 C 5.396575 6.864634 7.376755 7.496035 7.060740 14 C 5.250115 6.668960 7.361224 7.173256 6.782582 15 C 4.373295 5.776524 6.558556 6.125328 5.979109 16 H 4.704054 5.960621 6.859794 6.170137 6.080003 17 H 6.095289 7.436519 8.182902 7.928461 7.431365 18 H 6.317115 7.745079 8.205749 8.441441 7.877164 19 H 5.249087 6.694600 6.909648 7.397406 7.112108 20 H 3.545223 5.010340 5.285308 5.472936 5.691850 21 O 3.132928 4.320714 4.871144 4.260115 5.123502 22 O 3.867469 4.938972 5.833371 4.776189 5.370195 23 H 4.038225 4.897731 5.771886 4.529220 5.412392 6 7 8 9 10 6 O 0.000000 7 H 2.076462 0.000000 8 H 2.055299 1.767955 0.000000 9 C 2.354939 3.663322 2.871755 0.000000 10 C 2.790990 3.601227 3.446890 1.490229 0.000000 11 C 3.512237 3.510752 3.486198 2.484070 1.397239 12 C 4.537018 4.240373 4.637897 3.770214 2.420023 13 C 4.943502 4.941667 5.546033 4.289045 2.799744 14 C 4.467249 5.014294 5.527271 3.799211 2.419258 15 C 3.419520 4.412393 4.602730 2.528957 1.397937 16 H 3.524582 4.922777 5.024711 2.746119 2.149152 17 H 5.207744 5.861565 6.474536 4.671420 3.398692 18 H 5.922923 5.748886 6.501315 5.372593 3.883370 19 H 5.314045 4.647598 5.080846 4.629222 3.399559 20 H 3.679198 3.399531 3.028361 2.660481 2.141576 21 O 2.859995 3.780278 2.488943 1.222342 2.396787 22 O 2.775285 4.574148 3.850223 1.364544 2.380457 23 H 3.080487 4.908938 3.904433 1.880635 3.194664 11 12 13 14 15 11 C 0.000000 12 C 1.390092 0.000000 13 C 2.412580 1.393219 0.000000 14 C 2.779992 2.408244 1.393415 0.000000 15 C 2.409233 2.782249 2.414098 1.390281 0.000000 16 H 3.389812 3.863692 3.393225 2.145981 1.081443 17 H 3.863795 3.391899 2.151069 1.083821 2.145031 18 H 3.395195 2.152951 1.083627 2.152785 3.396150 19 H 2.145781 1.083829 2.151021 3.392014 3.866066 20 H 1.082022 2.152263 3.396359 3.861941 3.385742 21 O 2.853612 4.240118 5.052181 4.808114 3.645726 22 O 3.657119 4.795095 5.000677 4.158069 2.770463 23 H 4.349234 5.585025 5.907536 5.117901 3.731071 16 17 18 19 20 16 H 0.000000 17 H 2.467929 0.000000 18 H 4.288154 2.480476 0.000000 19 H 4.947508 4.289721 2.481002 0.000000 20 H 4.278104 4.945716 4.293667 2.478686 0.000000 21 O 3.956855 5.754998 6.114782 4.895257 2.536525 22 O 2.430221 4.792826 6.058038 5.755744 3.993334 23 H 3.375512 5.760075 6.975974 6.487039 4.490228 21 22 23 21 O 0.000000 22 O 2.252612 0.000000 23 H 2.280583 0.968275 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.293602 -1.114004 -0.069085 2 6 0 -3.752178 -1.433897 -0.449069 3 1 0 -4.183397 -2.195247 0.213345 4 1 0 -4.370651 -0.532738 -0.382720 5 1 0 -3.811454 -1.805678 -1.477525 6 8 0 -1.707123 -0.161832 -0.859471 7 1 0 -1.742129 -2.085931 -0.079529 8 1 0 -2.301144 -0.802902 1.000750 9 6 0 -0.394734 1.276834 0.464769 10 6 0 0.808432 0.442318 0.187720 11 6 0 1.172999 -0.536869 1.115384 12 6 0 2.307680 -1.313774 0.912227 13 6 0 3.100988 -1.113394 -0.215413 14 6 0 2.751417 -0.127697 -1.136177 15 6 0 1.614481 0.647005 -0.935942 16 1 0 1.346153 1.408985 -1.654904 17 1 0 3.367476 0.038849 -2.012192 18 1 0 3.987368 -1.716522 -0.372934 19 1 0 2.576964 -2.073581 1.636703 20 1 0 0.557349 -0.681516 1.993350 21 8 0 -1.007448 1.258452 1.522297 22 8 0 -0.535425 2.313702 -0.411069 23 1 0 -1.319462 2.804566 -0.124894 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3534982 0.5941738 0.5193742 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 682.8934178797 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.18D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999992 -0.004080 -0.000201 0.000037 Ang= -0.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10682307. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 1879. Iteration 1 A*A^-1 deviation from orthogonality is 2.95D-15 for 1855 665. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1879. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1693 1125. Error on total polarization charges = 0.02242 SCF Done: E(RB3LYP) = -575.553826964 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000203388 -0.000365889 -0.000150082 2 6 0.000035608 -0.000024843 -0.000010428 3 1 -0.000017190 -0.000002525 -0.000035570 4 1 0.000072526 0.000021733 0.000004076 5 1 0.000079285 0.000043761 0.000010503 6 8 -0.000481996 0.000435419 0.000339655 7 1 0.000129859 0.000043168 0.000043789 8 1 0.000023811 0.000020626 0.000068526 9 6 -0.000007477 -0.000076015 0.000598139 10 6 -0.000043056 -0.000170086 -0.000176900 11 6 -0.000080331 0.000052007 -0.000136910 12 6 0.000007054 -0.000010636 0.000020851 13 6 0.000007958 0.000014884 0.000016052 14 6 -0.000016412 -0.000021272 0.000004415 15 6 -0.000000634 -0.000027946 -0.000080942 16 1 -0.000002244 -0.000000543 0.000004059 17 1 0.000000091 -0.000014430 0.000011960 18 1 0.000005111 -0.000006392 0.000004090 19 1 0.000004307 0.000000730 -0.000000612 20 1 -0.000012556 0.000049684 -0.000011217 21 8 0.000363189 0.000017723 -0.000320989 22 8 -0.000253247 0.000031462 -0.000183078 23 1 -0.000017045 -0.000010622 -0.000019388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598139 RMS 0.000151308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000583142 RMS 0.000130920 Search for a saddle point. Step number 8 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00268 0.00085 0.00299 0.00323 0.00505 Eigenvalues --- 0.00665 0.01633 0.01723 0.01760 0.02023 Eigenvalues --- 0.02340 0.02418 0.02651 0.02848 0.02910 Eigenvalues --- 0.04370 0.04423 0.05008 0.06118 0.07497 Eigenvalues --- 0.08155 0.09719 0.09819 0.10477 0.10694 Eigenvalues --- 0.11177 0.11538 0.11643 0.11898 0.12335 Eigenvalues --- 0.12582 0.12740 0.13677 0.15846 0.15994 Eigenvalues --- 0.19374 0.19519 0.19592 0.20761 0.22948 Eigenvalues --- 0.23109 0.25976 0.26963 0.27008 0.28362 Eigenvalues --- 0.30876 0.32434 0.32491 0.33474 0.34016 Eigenvalues --- 0.35315 0.35461 0.35672 0.36194 0.36706 Eigenvalues --- 0.38965 0.40619 0.41261 0.45278 0.45656 Eigenvalues --- 0.49936 0.51597 0.71922 Eigenvectors required to have negative eigenvalues: R8 D10 D12 D11 D24 1 -0.83003 0.24627 0.24058 0.23406 -0.16277 D21 D20 A15 D18 D17 1 -0.15423 -0.12700 0.11881 0.11051 -0.09029 RFO step: Lambda0=1.583548136D-05 Lambda=-7.54500403D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08386308 RMS(Int)= 0.00428528 Iteration 2 RMS(Cart)= 0.00653810 RMS(Int)= 0.00006271 Iteration 3 RMS(Cart)= 0.00003053 RMS(Int)= 0.00006115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91175 0.00006 0.00000 -0.00084 -0.00084 2.91091 R2 2.58782 0.00050 0.00000 0.00490 0.00490 2.59272 R3 2.11183 -0.00004 0.00000 -0.00319 -0.00319 2.10863 R4 2.10549 -0.00004 0.00000 -0.00214 -0.00214 2.10335 R5 2.07388 -0.00003 0.00000 -0.00046 -0.00046 2.07341 R6 2.06923 0.00003 0.00000 -0.00019 -0.00019 2.06903 R7 2.06962 -0.00003 0.00000 -0.00018 -0.00018 2.06944 R8 4.45019 0.00033 0.00000 -0.12795 -0.12795 4.32224 R9 2.81612 0.00017 0.00000 0.00401 0.00401 2.82014 R10 2.30989 0.00043 0.00000 0.00506 0.00506 2.31495 R11 2.57861 0.00016 0.00000 0.00705 0.00705 2.58566 R12 2.64040 -0.00009 0.00000 -0.00036 -0.00036 2.64004 R13 2.64172 -0.00000 0.00000 0.00022 0.00022 2.64193 R14 2.62689 -0.00000 0.00000 0.00057 0.00057 2.62746 R15 2.04473 -0.00001 0.00000 -0.00015 -0.00015 2.04458 R16 2.63280 -0.00001 0.00000 -0.00035 -0.00035 2.63245 R17 2.04814 0.00000 0.00000 0.00011 0.00011 2.04825 R18 2.63317 -0.00001 0.00000 0.00019 0.00019 2.63336 R19 2.04776 -0.00000 0.00000 0.00005 0.00005 2.04781 R20 2.62725 0.00001 0.00000 0.00030 0.00030 2.62755 R21 2.04813 -0.00000 0.00000 0.00008 0.00008 2.04821 R22 2.04363 0.00000 0.00000 0.00011 0.00011 2.04375 R23 1.82978 -0.00001 0.00000 -0.00048 -0.00048 1.82930 A1 1.99043 0.00018 0.00000 -0.00320 -0.00321 1.98722 A2 1.85904 -0.00009 0.00000 0.00292 0.00292 1.86196 A3 1.86331 -0.00017 0.00000 -0.00045 -0.00047 1.86284 A4 1.96924 0.00003 0.00000 0.00108 0.00108 1.97032 A5 1.94223 0.00000 0.00000 -0.00312 -0.00313 1.93910 A6 1.82881 0.00003 0.00000 0.00345 0.00344 1.83225 A7 1.94672 -0.00007 0.00000 -0.00218 -0.00218 1.94453 A8 1.92716 0.00004 0.00000 0.00150 0.00150 1.92866 A9 1.93188 0.00011 0.00000 0.00157 0.00157 1.93346 A10 1.88855 -0.00001 0.00000 -0.00037 -0.00036 1.88819 A11 1.88603 -0.00002 0.00000 -0.00030 -0.00030 1.88573 A12 1.88147 -0.00004 0.00000 -0.00024 -0.00024 1.88123 A13 1.91653 -0.00058 0.00000 0.00282 0.00282 1.91936 A14 1.57409 0.00054 0.00000 0.02670 0.02672 1.60081 A15 1.77008 -0.00009 0.00000 0.01196 0.01201 1.78209 A16 1.61663 -0.00005 0.00000 0.00271 0.00275 1.61939 A17 2.16172 -0.00011 0.00000 -0.00607 -0.00648 2.15523 A18 1.97081 -0.00015 0.00000 -0.00347 -0.00378 1.96704 A19 2.11187 0.00014 0.00000 -0.00284 -0.00312 2.10874 A20 2.07108 -0.00005 0.00000 -0.00121 -0.00121 2.06986 A21 2.13290 0.00005 0.00000 0.00211 0.00211 2.13502 A22 2.07811 -0.00001 0.00000 -0.00087 -0.00087 2.07724 A23 2.10321 0.00003 0.00000 0.00072 0.00072 2.10394 A24 2.07595 -0.00006 0.00000 -0.00151 -0.00151 2.07444 A25 2.10402 0.00003 0.00000 0.00079 0.00079 2.10481 A26 2.09751 -0.00002 0.00000 -0.00005 -0.00005 2.09746 A27 2.09084 0.00001 0.00000 -0.00000 -0.00000 2.09084 A28 2.09483 0.00001 0.00000 0.00005 0.00005 2.09488 A29 2.08717 0.00000 0.00000 -0.00035 -0.00035 2.08682 A30 2.09828 -0.00000 0.00000 0.00020 0.00020 2.09848 A31 2.09772 0.00000 0.00000 0.00015 0.00015 2.09787 A32 2.09921 -0.00002 0.00000 0.00013 0.00013 2.09934 A33 2.09463 0.00001 0.00000 -0.00015 -0.00015 2.09448 A34 2.08934 0.00001 0.00000 0.00002 0.00002 2.08936 A35 2.10100 0.00001 0.00000 0.00042 0.00042 2.10142 A36 2.08804 -0.00001 0.00000 -0.00044 -0.00044 2.08760 A37 2.09414 0.00001 0.00000 0.00003 0.00003 2.09416 A38 1.85355 -0.00002 0.00000 -0.00301 -0.00301 1.85053 D1 -3.13480 0.00003 0.00000 -0.01237 -0.01237 3.13602 D2 -1.03424 -0.00001 0.00000 -0.01326 -0.01326 -1.04750 D3 1.04780 0.00003 0.00000 -0.01159 -0.01159 1.03621 D4 0.96449 -0.00007 0.00000 -0.01379 -0.01378 0.95071 D5 3.06505 -0.00010 0.00000 -0.01468 -0.01468 3.05037 D6 -1.13609 -0.00006 0.00000 -0.01301 -0.01301 -1.14910 D7 -0.98234 0.00002 0.00000 -0.01878 -0.01878 -1.00111 D8 1.11823 -0.00001 0.00000 -0.01967 -0.01967 1.09856 D9 -3.08292 0.00003 0.00000 -0.01800 -0.01800 -3.10092 D10 2.43767 -0.00013 0.00000 -0.07705 -0.07704 2.36063 D11 -1.72138 -0.00009 0.00000 -0.07476 -0.07476 -1.79613 D12 0.32862 -0.00004 0.00000 -0.07179 -0.07180 0.25682 D13 1.63737 -0.00006 0.00000 -0.09525 -0.09514 1.54223 D14 -0.53877 -0.00006 0.00000 -0.09734 -0.09749 -0.63625 D15 -2.67439 -0.00018 0.00000 -0.09730 -0.09726 -2.77165 D16 -1.67245 -0.00006 0.00000 0.00670 0.00672 -1.66573 D17 1.51999 0.00001 0.00000 0.00604 0.00605 1.52605 D18 0.14133 0.00019 0.00000 0.03869 0.03862 0.17995 D19 -2.94941 0.00026 0.00000 0.03803 0.03795 -2.91146 D20 2.98878 -0.00023 0.00000 -0.00746 -0.00740 2.98137 D21 -0.10197 -0.00016 0.00000 -0.00813 -0.00807 -0.11003 D22 1.58316 -0.00021 0.00000 -0.01572 -0.01571 1.56745 D23 -3.10626 0.00035 0.00000 0.01427 0.01426 -3.09200 D24 -0.24938 -0.00010 0.00000 -0.03102 -0.03102 -0.28040 D25 -3.11275 0.00002 0.00000 -0.00035 -0.00035 -3.11310 D26 0.03031 0.00004 0.00000 -0.00181 -0.00181 0.02850 D27 -0.02039 -0.00004 0.00000 0.00038 0.00038 -0.02000 D28 3.12268 -0.00003 0.00000 -0.00108 -0.00108 3.12160 D29 3.10742 -0.00004 0.00000 -0.00088 -0.00087 3.10655 D30 -0.04076 -0.00003 0.00000 0.00090 0.00090 -0.03986 D31 0.01688 0.00003 0.00000 -0.00153 -0.00153 0.01534 D32 -3.13130 0.00004 0.00000 0.00024 0.00024 -3.13106 D33 0.01083 0.00003 0.00000 0.00088 0.00088 0.01171 D34 -3.13609 0.00002 0.00000 0.00037 0.00037 -3.13572 D35 -3.13226 0.00001 0.00000 0.00237 0.00237 -3.12990 D36 0.00401 0.00000 0.00000 0.00186 0.00186 0.00587 D37 0.00248 0.00000 0.00000 -0.00098 -0.00098 0.00150 D38 3.13827 -0.00001 0.00000 -0.00117 -0.00117 3.13710 D39 -3.13378 0.00001 0.00000 -0.00047 -0.00047 -3.13425 D40 0.00201 -0.00000 0.00000 -0.00066 -0.00066 0.00135 D41 -0.00596 -0.00001 0.00000 -0.00016 -0.00016 -0.00612 D42 3.13400 -0.00002 0.00000 -0.00078 -0.00078 3.13322 D43 3.14143 -0.00000 0.00000 0.00003 0.00003 3.14146 D44 -0.00179 -0.00000 0.00000 -0.00060 -0.00060 -0.00239 D45 -0.00382 -0.00000 0.00000 0.00142 0.00142 -0.00240 D46 -3.13881 -0.00001 0.00000 -0.00036 -0.00036 -3.13916 D47 3.13939 0.00000 0.00000 0.00204 0.00204 3.14144 D48 0.00441 -0.00001 0.00000 0.00026 0.00026 0.00467 Item Value Threshold Converged? Maximum Force 0.000583 0.000450 NO RMS Force 0.000131 0.000300 YES Maximum Displacement 0.338641 0.001800 NO RMS Displacement 0.086736 0.001200 NO Predicted change in Energy=-3.215759D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452088 -0.489186 0.117050 2 6 0 0.238006 0.167716 1.327442 3 1 0 1.120430 -0.402553 1.643633 4 1 0 0.559020 1.184923 1.080429 5 1 0 -0.447995 0.230854 2.178714 6 8 0 -1.568206 0.180717 -0.316444 7 1 0 -0.664567 -1.546291 0.404251 8 1 0 0.312237 -0.558152 -0.689122 9 6 0 -1.544470 0.343982 -2.597716 10 6 0 -2.243790 -0.966271 -2.743667 11 6 0 -1.475929 -2.114182 -2.954479 12 6 0 -2.086964 -3.350763 -3.129688 13 6 0 -3.476000 -3.454433 -3.110395 14 6 0 -4.248229 -2.310825 -2.916226 15 6 0 -3.637599 -1.074788 -2.735470 16 1 0 -4.241533 -0.190683 -2.582917 17 1 0 -5.329714 -2.382096 -2.907713 18 1 0 -3.953334 -4.417076 -3.251005 19 1 0 -1.479244 -4.234368 -3.286960 20 1 0 -0.398018 -2.024144 -2.978996 21 8 0 -0.352613 0.503705 -2.831469 22 8 0 -2.407282 1.405927 -2.597328 23 1 0 -1.854868 2.199108 -2.544713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540389 0.000000 3 H 2.193348 1.097204 0.000000 4 H 2.180156 1.094886 1.775517 0.000000 5 H 2.183788 1.095101 1.774112 1.769337 0.000000 6 O 1.372008 2.442321 3.377998 2.735831 2.735543 7 H 1.115841 2.145865 2.455691 3.068209 2.520687 8 H 1.113042 2.144510 2.473688 2.496101 3.070010 9 C 3.042601 4.314528 5.064390 4.319792 4.901972 10 C 3.409034 4.900936 5.557352 5.206447 5.374739 11 C 3.622589 5.145822 5.550981 5.595140 5.736332 12 C 4.626310 6.136056 6.462500 6.730435 6.610092 13 C 5.324766 6.827020 7.282989 7.440969 7.122137 14 C 5.189395 6.654186 7.297693 7.162621 6.845460 15 C 4.315934 5.750773 6.501330 6.105653 6.002290 16 H 4.662491 5.956982 6.830759 6.193360 6.102602 17 H 6.043470 7.445642 8.138655 7.956512 7.518672 18 H 6.247467 7.716854 8.112766 8.396729 7.960685 19 H 5.164177 6.604544 6.764013 7.252401 7.132691 20 H 3.456084 4.873826 5.128737 5.262410 5.629341 21 O 3.112795 4.214055 4.797677 4.074074 5.018513 22 O 3.844748 4.892294 5.805265 4.730083 5.294353 23 H 4.034811 4.847707 5.758757 4.471810 5.306984 6 7 8 9 10 6 O 0.000000 7 H 2.078105 0.000000 8 H 2.054479 1.768058 0.000000 9 C 2.287230 3.655019 2.811394 0.000000 10 C 2.768286 3.569280 3.304693 1.492352 0.000000 11 C 3.497757 3.501696 3.278813 2.484864 1.397051 12 C 4.544755 4.215217 4.417149 3.772060 2.420621 13 C 4.965900 4.888548 5.348061 4.292040 2.800675 14 C 4.488783 4.944969 5.369331 3.802600 2.419788 15 C 3.422042 4.349608 4.478355 2.532405 1.398051 16 H 3.524418 4.853404 4.945535 2.749588 2.149036 17 H 5.237521 5.781978 6.330919 4.675005 3.399175 18 H 5.953166 5.693707 6.296797 5.375602 3.884326 19 H 5.322110 4.638373 4.844867 4.630400 3.400023 20 H 3.649648 3.427207 2.810181 2.658524 2.140409 21 O 2.811999 3.843134 2.481777 1.225020 2.396892 22 O 2.721694 4.556547 3.859358 1.368274 2.382325 23 H 3.020143 4.913371 3.967625 1.881661 3.195383 11 12 13 14 15 11 C 0.000000 12 C 1.390393 0.000000 13 C 2.412647 1.393033 0.000000 14 C 2.779529 2.407926 1.393514 0.000000 15 C 2.408552 2.782074 2.414414 1.390442 0.000000 16 H 3.389170 3.863577 3.393573 2.146192 1.081504 17 H 3.863369 3.391609 2.151102 1.083864 2.145221 18 H 3.395407 2.152924 1.083652 2.152983 3.396521 19 H 2.146100 1.083889 2.150932 3.391864 3.865952 20 H 1.081943 2.152943 3.396611 3.861380 3.384593 21 O 2.851369 4.237196 5.049772 4.806723 3.645818 22 O 3.658708 4.797094 5.002849 4.159931 2.772492 23 H 4.349250 5.585439 5.908519 5.119150 3.732682 16 17 18 19 20 16 H 0.000000 17 H 2.468182 0.000000 18 H 4.288566 2.480607 0.000000 19 H 4.947455 4.289622 2.481088 0.000000 20 H 4.276806 4.945183 4.294228 2.479714 0.000000 21 O 3.958239 5.753711 6.111898 4.891432 2.532557 22 O 2.431841 4.794379 6.060111 5.757584 3.993520 23 H 3.377682 5.761403 6.976841 6.487036 4.488527 21 22 23 21 O 0.000000 22 O 2.256212 0.000000 23 H 2.283285 0.968022 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.214202 -1.147006 -0.169643 2 6 0 -3.704543 -1.427705 -0.439627 3 1 0 -4.062986 -2.284617 0.144392 4 1 0 -4.312782 -0.556246 -0.176228 5 1 0 -3.873097 -1.645268 -1.499581 6 8 0 -1.711292 -0.087238 -0.881246 7 1 0 -1.668043 -2.100012 -0.366088 8 1 0 -2.113251 -0.978108 0.925868 9 6 0 -0.437664 1.235436 0.482508 10 6 0 0.785772 0.430354 0.195870 11 6 0 1.138569 -0.589028 1.083646 12 6 0 2.288591 -1.341876 0.874209 13 6 0 3.109864 -1.076329 -0.219196 14 6 0 2.772014 -0.050578 -1.099862 15 6 0 1.619174 0.699025 -0.893994 16 1 0 1.360374 1.492531 -1.581759 17 1 0 3.410009 0.167246 -1.948552 18 1 0 4.008598 -1.659760 -0.381022 19 1 0 2.547851 -2.133483 1.567722 20 1 0 0.501567 -0.782313 1.936565 21 8 0 -1.051255 1.178894 1.541273 22 8 0 -0.561376 2.320038 -0.342420 23 1 0 -1.352302 2.792722 -0.045650 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3722938 0.6022145 0.5245677 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 685.2632913058 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.19D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999794 -0.019603 0.002662 -0.004630 Ang= -2.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10479483. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 668. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1857 1609. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 668. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 1864 875. Error on total polarization charges = 0.02245 SCF Done: E(RB3LYP) = -575.553832647 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000432529 0.000451282 0.000306788 2 6 0.000028583 -0.000062523 0.000013942 3 1 0.000086876 0.000021064 0.000034062 4 1 -0.000086814 -0.000023544 -0.000081175 5 1 0.000025211 -0.000101107 -0.000042489 6 8 -0.000288408 -0.000125751 -0.000467384 7 1 -0.000239217 -0.000109846 0.000015375 8 1 -0.000095295 -0.000086383 0.000131454 9 6 -0.000108341 0.000245741 -0.000258910 10 6 0.000161248 0.000127671 0.000346468 11 6 0.000078636 -0.000003397 -0.000202567 12 6 -0.000004922 0.000008649 0.000039853 13 6 0.000006151 -0.000039854 0.000026975 14 6 0.000028963 0.000073290 0.000018134 15 6 -0.000056116 0.000040616 -0.000083769 16 1 -0.000047078 -0.000020346 0.000018441 17 1 -0.000000275 -0.000000916 0.000027530 18 1 -0.000002416 -0.000000671 0.000009728 19 1 -0.000005466 0.000006475 -0.000018461 20 1 -0.000003036 -0.000028642 0.000031247 21 8 -0.000365427 -0.000077629 -0.000119799 22 8 0.000436899 -0.000281048 0.000199096 23 1 0.000017713 -0.000013129 0.000055461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000467384 RMS 0.000161120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000749820 RMS 0.000137120 Search for a saddle point. Step number 9 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00273 0.00044 0.00298 0.00323 0.00531 Eigenvalues --- 0.00664 0.01632 0.01723 0.01761 0.02023 Eigenvalues --- 0.02340 0.02418 0.02654 0.02849 0.02910 Eigenvalues --- 0.04370 0.04422 0.05010 0.06121 0.07540 Eigenvalues --- 0.08111 0.09741 0.09829 0.10485 0.10693 Eigenvalues --- 0.11177 0.11538 0.11645 0.11897 0.12335 Eigenvalues --- 0.12582 0.12737 0.13681 0.15845 0.16007 Eigenvalues --- 0.19375 0.19519 0.19592 0.20776 0.22955 Eigenvalues --- 0.23108 0.25975 0.26962 0.27008 0.28364 Eigenvalues --- 0.30886 0.32434 0.32491 0.33474 0.34024 Eigenvalues --- 0.35315 0.35462 0.35672 0.36194 0.36707 Eigenvalues --- 0.38962 0.40619 0.41262 0.45278 0.45656 Eigenvalues --- 0.49936 0.51597 0.71934 Eigenvectors required to have negative eigenvalues: R8 D10 D12 D11 D24 1 -0.82749 0.24806 0.24399 0.23530 -0.15503 D21 D20 D18 A15 D19 1 -0.15102 -0.12309 0.12040 0.11128 0.09247 RFO step: Lambda0=5.899010413D-07 Lambda=-3.66298823D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06162686 RMS(Int)= 0.00250520 Iteration 2 RMS(Cart)= 0.00393905 RMS(Int)= 0.00000775 Iteration 3 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000609 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91091 -0.00011 0.00000 -0.00135 -0.00135 2.90957 R2 2.59272 0.00019 0.00000 0.00265 0.00265 2.59537 R3 2.10863 0.00015 0.00000 0.00015 0.00015 2.10879 R4 2.10335 -0.00016 0.00000 -0.00138 -0.00138 2.10196 R5 2.07341 0.00007 0.00000 0.00012 0.00012 2.07354 R6 2.06903 -0.00003 0.00000 -0.00024 -0.00024 2.06879 R7 2.06944 -0.00005 0.00000 -0.00031 -0.00031 2.06913 R8 4.32224 -0.00008 0.00000 -0.03785 -0.03785 4.28439 R9 2.82014 -0.00024 0.00000 -0.00055 -0.00055 2.81959 R10 2.31495 -0.00035 0.00000 0.00084 0.00084 2.31579 R11 2.58566 -0.00051 0.00000 -0.00188 -0.00188 2.58378 R12 2.64004 0.00007 0.00000 0.00032 0.00032 2.64036 R13 2.64193 0.00006 0.00000 0.00026 0.00026 2.64219 R14 2.62746 -0.00003 0.00000 0.00011 0.00011 2.62757 R15 2.04458 -0.00000 0.00000 -0.00021 -0.00021 2.04437 R16 2.63245 -0.00001 0.00000 -0.00022 -0.00022 2.63223 R17 2.04825 -0.00000 0.00000 0.00003 0.00003 2.04829 R18 2.63336 0.00005 0.00000 0.00031 0.00031 2.63367 R19 2.04781 0.00000 0.00000 0.00001 0.00001 2.04781 R20 2.62755 -0.00003 0.00000 -0.00011 -0.00011 2.62744 R21 2.04821 -0.00000 0.00000 0.00001 0.00001 2.04822 R22 2.04375 0.00001 0.00000 0.00014 0.00014 2.04389 R23 1.82930 -0.00000 0.00000 -0.00018 -0.00018 1.82912 A1 1.98722 0.00020 0.00000 0.00232 0.00232 1.98954 A2 1.86196 0.00006 0.00000 0.00182 0.00182 1.86378 A3 1.86284 -0.00004 0.00000 0.00002 0.00002 1.86286 A4 1.97032 -0.00021 0.00000 -0.00328 -0.00328 1.96704 A5 1.93910 -0.00002 0.00000 -0.00197 -0.00197 1.93712 A6 1.83225 0.00001 0.00000 0.00128 0.00127 1.83352 A7 1.94453 0.00012 0.00000 0.00068 0.00068 1.94522 A8 1.92866 -0.00016 0.00000 -0.00202 -0.00202 1.92664 A9 1.93346 -0.00007 0.00000 0.00077 0.00077 1.93423 A10 1.88819 0.00003 0.00000 0.00001 0.00000 1.88819 A11 1.88573 -0.00002 0.00000 -0.00034 -0.00034 1.88539 A12 1.88123 0.00010 0.00000 0.00093 0.00093 1.88216 A13 1.91936 0.00075 0.00000 0.01690 0.01690 1.93625 A14 1.60081 -0.00017 0.00000 0.00769 0.00770 1.60851 A15 1.78209 0.00036 0.00000 0.00671 0.00672 1.78881 A16 1.61939 -0.00035 0.00000 -0.00835 -0.00835 1.61104 A17 2.15523 -0.00014 0.00000 -0.00413 -0.00416 2.15107 A18 1.96704 0.00028 0.00000 0.00199 0.00200 1.96903 A19 2.10874 -0.00009 0.00000 -0.00010 -0.00010 2.10865 A20 2.06986 -0.00013 0.00000 -0.00185 -0.00185 2.06802 A21 2.13502 0.00011 0.00000 0.00179 0.00179 2.13681 A22 2.07724 0.00002 0.00000 -0.00003 -0.00003 2.07721 A23 2.10394 -0.00001 0.00000 0.00008 0.00008 2.10402 A24 2.07444 0.00002 0.00000 -0.00051 -0.00051 2.07394 A25 2.10481 -0.00001 0.00000 0.00042 0.00042 2.10523 A26 2.09746 0.00000 0.00000 -0.00005 -0.00005 2.09741 A27 2.09084 -0.00001 0.00000 -0.00007 -0.00007 2.09077 A28 2.09488 0.00001 0.00000 0.00011 0.00011 2.09499 A29 2.08682 0.00001 0.00000 -0.00010 -0.00010 2.08672 A30 2.09848 -0.00001 0.00000 0.00003 0.00003 2.09851 A31 2.09787 0.00000 0.00000 0.00007 0.00007 2.09794 A32 2.09934 0.00004 0.00000 0.00034 0.00034 2.09969 A33 2.09448 -0.00002 0.00000 -0.00034 -0.00034 2.09414 A34 2.08936 -0.00001 0.00000 -0.00000 -0.00000 2.08936 A35 2.10142 -0.00006 0.00000 -0.00031 -0.00031 2.10111 A36 2.08760 0.00008 0.00000 0.00072 0.00072 2.08831 A37 2.09416 -0.00003 0.00000 -0.00042 -0.00042 2.09374 A38 1.85053 -0.00003 0.00000 -0.00039 -0.00039 1.85014 D1 3.13602 -0.00002 0.00000 0.00944 0.00944 -3.13772 D2 -1.04750 -0.00000 0.00000 0.00855 0.00855 -1.03895 D3 1.03621 -0.00003 0.00000 0.00890 0.00890 1.04511 D4 0.95071 0.00008 0.00000 0.01072 0.01072 0.96142 D5 3.05037 0.00009 0.00000 0.00982 0.00982 3.06019 D6 -1.14910 0.00006 0.00000 0.01017 0.01017 -1.13893 D7 -1.00111 0.00005 0.00000 0.00845 0.00845 -0.99266 D8 1.09856 0.00007 0.00000 0.00756 0.00756 1.10611 D9 -3.10092 0.00004 0.00000 0.00791 0.00791 -3.09301 D10 2.36063 -0.00002 0.00000 -0.07633 -0.07633 2.28431 D11 -1.79613 0.00005 0.00000 -0.07467 -0.07467 -1.87081 D12 0.25682 -0.00009 0.00000 -0.07654 -0.07653 0.18029 D13 1.54223 -0.00012 0.00000 -0.05976 -0.05973 1.48250 D14 -0.63625 0.00001 0.00000 -0.05889 -0.05892 -0.69517 D15 -2.77165 0.00013 0.00000 -0.05771 -0.05771 -2.82936 D16 -1.66573 -0.00031 0.00000 -0.00545 -0.00544 -1.67118 D17 1.52605 -0.00029 0.00000 -0.00363 -0.00362 1.52243 D18 0.17995 -0.00002 0.00000 0.00717 0.00716 0.18711 D19 -2.91146 -0.00000 0.00000 0.00900 0.00898 -2.90247 D20 2.98137 0.00013 0.00000 0.00025 0.00025 2.98163 D21 -0.11003 0.00015 0.00000 0.00208 0.00208 -0.10795 D22 1.56745 0.00013 0.00000 -0.01315 -0.01314 1.55431 D23 -3.09200 -0.00018 0.00000 -0.00818 -0.00818 -3.10017 D24 -0.28040 -0.00005 0.00000 -0.01579 -0.01580 -0.29619 D25 -3.11310 -0.00002 0.00000 -0.00152 -0.00152 -3.11462 D26 0.02850 0.00001 0.00000 0.00062 0.00062 0.02912 D27 -0.02000 -0.00004 0.00000 -0.00323 -0.00323 -0.02323 D28 3.12160 -0.00001 0.00000 -0.00109 -0.00109 3.12051 D29 3.10655 0.00003 0.00000 0.00147 0.00147 3.10802 D30 -0.03986 -0.00002 0.00000 -0.00083 -0.00084 -0.04069 D31 0.01534 0.00005 0.00000 0.00335 0.00335 0.01870 D32 -3.13106 0.00000 0.00000 0.00105 0.00105 -3.13001 D33 0.01171 0.00000 0.00000 0.00112 0.00112 0.01283 D34 -3.13572 0.00001 0.00000 0.00052 0.00052 -3.13520 D35 -3.12990 -0.00003 0.00000 -0.00105 -0.00105 -3.13095 D36 0.00587 -0.00003 0.00000 -0.00166 -0.00166 0.00421 D37 0.00150 0.00002 0.00000 0.00089 0.00089 0.00238 D38 3.13710 0.00001 0.00000 0.00044 0.00044 3.13754 D39 -3.13425 0.00002 0.00000 0.00149 0.00149 -3.13276 D40 0.00135 0.00001 0.00000 0.00104 0.00104 0.00240 D41 -0.00612 -0.00001 0.00000 -0.00075 -0.00075 -0.00687 D42 3.13322 0.00000 0.00000 -0.00028 -0.00028 3.13294 D43 3.14146 0.00000 0.00000 -0.00030 -0.00030 3.14115 D44 -0.00239 0.00001 0.00000 0.00017 0.00017 -0.00222 D45 -0.00240 -0.00003 0.00000 -0.00139 -0.00139 -0.00379 D46 -3.13916 0.00002 0.00000 0.00092 0.00092 -3.13824 D47 3.14144 -0.00004 0.00000 -0.00186 -0.00186 3.13958 D48 0.00467 0.00001 0.00000 0.00045 0.00045 0.00512 Item Value Threshold Converged? Maximum Force 0.000750 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.275297 0.001800 NO RMS Displacement 0.063220 0.001200 NO Predicted change in Energy=-1.858425D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.511428 -0.517218 0.141070 2 6 0 0.261640 0.165337 1.284350 3 1 0 1.110444 -0.445950 1.615800 4 1 0 0.646990 1.136539 0.957594 5 1 0 -0.390260 0.336217 2.147319 6 8 0 -1.584272 0.207043 -0.317963 7 1 0 -0.801091 -1.530544 0.507879 8 1 0 0.221575 -0.703832 -0.674478 9 6 0 -1.551191 0.358946 -2.579827 10 6 0 -2.240677 -0.955175 -2.734552 11 6 0 -1.461841 -2.095349 -2.948185 12 6 0 -2.061138 -3.336767 -3.130045 13 6 0 -3.449133 -3.452901 -3.116023 14 6 0 -4.232236 -2.316578 -2.921454 15 6 0 -3.633662 -1.075689 -2.734204 16 1 0 -4.246642 -0.197927 -2.580589 17 1 0 -5.313054 -2.397758 -2.917323 18 1 0 -3.917361 -4.419307 -3.261401 19 1 0 -1.444894 -4.214179 -3.288938 20 1 0 -0.384822 -1.995265 -2.967526 21 8 0 -0.360398 0.524929 -2.816946 22 8 0 -2.418713 1.415756 -2.576679 23 1 0 -1.870588 2.210795 -2.510666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539676 0.000000 3 H 2.193257 1.097270 0.000000 4 H 2.177971 1.094759 1.775471 0.000000 5 H 2.183591 1.094938 1.773813 1.769703 0.000000 6 O 1.373412 2.444695 3.380434 2.733045 2.742256 7 H 1.115922 2.146699 2.461260 3.067982 2.518203 8 H 1.112311 2.143377 2.470215 2.496318 3.068971 9 C 3.041719 4.272670 5.033433 4.236744 4.867668 10 C 3.383979 4.865050 5.514970 5.132819 5.378142 11 C 3.596843 5.098572 5.492461 5.490663 5.746735 12 C 4.588208 6.094826 6.398344 6.637260 6.643284 13 C 5.277973 6.798880 7.226455 7.378045 7.170558 14 C 5.144042 6.636536 7.254665 7.125860 6.891340 15 C 4.281055 5.732564 6.467275 6.070198 6.028466 16 H 4.632624 5.949313 6.809521 6.184430 6.124550 17 H 5.995483 7.436446 8.100623 7.939041 7.573581 18 H 6.197055 7.690699 8.053166 8.336704 8.019333 19 H 5.128726 6.558001 6.692216 7.144172 7.167374 20 H 3.444418 4.812957 5.063899 5.126343 5.621163 21 O 3.139863 4.163756 4.770243 3.954244 4.967940 22 O 3.841912 4.863680 5.787727 4.686959 5.253207 23 H 4.039935 4.809619 5.742175 4.418264 5.234715 6 7 8 9 10 6 O 0.000000 7 H 2.077161 0.000000 8 H 2.053748 1.768408 0.000000 9 C 2.267201 3.696857 2.811149 0.000000 10 C 2.760711 3.593997 3.220212 1.492060 0.000000 11 C 3.497724 3.563702 3.152769 2.483392 1.397219 12 C 4.549044 4.252605 4.262973 3.771085 2.420873 13 C 4.970115 4.882648 5.195443 4.291837 2.800807 14 C 4.489827 4.914359 5.242737 3.803043 2.419640 15 C 3.418131 4.329139 4.386753 2.533514 1.398188 16 H 3.517342 4.815218 4.884073 2.752374 2.149657 17 H 5.238844 5.730783 6.207404 4.675995 3.399111 18 H 5.959048 5.680102 6.134143 5.375407 3.884462 19 H 5.328539 4.693847 4.683488 4.628997 3.400253 20 H 3.648154 3.530960 2.700664 2.655755 2.140155 21 O 2.800684 3.933655 2.537462 1.225465 2.394358 22 O 2.694267 4.562004 3.883573 1.367278 2.382841 23 H 2.984115 4.924739 4.030358 1.880463 3.195381 11 12 13 14 15 11 C 0.000000 12 C 1.390449 0.000000 13 C 2.412560 1.392915 0.000000 14 C 2.779343 2.407896 1.393678 0.000000 15 C 2.408796 2.782444 2.414741 1.390381 0.000000 16 H 3.389758 3.864020 3.393754 2.145945 1.081578 17 H 3.863191 3.391452 2.151048 1.083870 2.145171 18 H 3.395359 2.152837 1.083656 2.153178 3.396792 19 H 2.146122 1.083908 2.150911 3.391933 3.866336 20 H 1.081832 2.153155 3.396581 3.861083 3.384526 21 O 2.845393 4.231223 5.045084 4.803772 3.644597 22 O 3.658070 4.797973 5.005645 4.163899 2.776367 23 H 4.347572 5.585283 5.910644 5.122816 3.736225 16 17 18 19 20 16 H 0.000000 17 H 2.467769 0.000000 18 H 4.288587 2.480525 0.000000 19 H 4.947912 4.289539 2.481114 0.000000 20 H 4.277125 4.944896 4.294319 2.480048 0.000000 21 O 3.959960 5.751607 6.106963 4.884471 2.524807 22 O 2.438301 4.799598 6.063229 5.757760 3.990556 23 H 3.384149 5.766690 6.979336 6.485925 4.484101 21 22 23 21 O 0.000000 22 O 2.255651 0.000000 23 H 2.283993 0.967929 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.169353 -1.177606 -0.237324 2 6 0 -3.679055 -1.428820 -0.405540 3 1 0 -3.998989 -2.328126 0.135654 4 1 0 -4.252192 -0.578005 -0.023278 5 1 0 -3.936601 -1.559406 -1.461716 6 8 0 -1.713041 -0.059334 -0.891164 7 1 0 -1.649262 -2.109492 -0.563477 8 1 0 -1.976349 -1.106540 0.855807 9 6 0 -0.453374 1.227285 0.486535 10 6 0 0.775482 0.431463 0.198743 11 6 0 1.126509 -0.594610 1.079751 12 6 0 2.280083 -1.342137 0.870420 13 6 0 3.107345 -1.063754 -0.215100 14 6 0 2.772396 -0.029751 -1.087444 15 6 0 1.616273 0.714751 -0.881882 16 1 0 1.360006 1.513962 -1.564083 17 1 0 3.415369 0.198038 -1.929746 18 1 0 4.008602 -1.643244 -0.377083 19 1 0 2.537526 -2.139220 1.558342 20 1 0 0.483983 -0.798159 1.925972 21 8 0 -1.065295 1.158899 1.546083 22 8 0 -0.580430 2.319201 -0.326500 23 1 0 -1.379816 2.779140 -0.032690 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3747058 0.6069750 0.5277842 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 686.2263652424 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.20D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999983 -0.005192 0.000513 -0.002477 Ang= -0.66 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10345347. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1667 166. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 437. Iteration 1 A^-1*A deviation from orthogonality is 3.79D-15 for 1852 37. Error on total polarization charges = 0.02244 SCF Done: E(RB3LYP) = -575.553788891 A.U. after 11 cycles NFock= 11 Conv=0.91D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000326811 0.000013744 -0.000141046 2 6 0.000061092 0.000010584 -0.000012898 3 1 -0.000017968 -0.000009520 -0.000018693 4 1 -0.000024484 0.000039719 0.000048999 5 1 -0.000171179 0.000033441 -0.000026452 6 8 -0.000055267 -0.000182736 0.000333782 7 1 0.000178436 0.000107911 -0.000086959 8 1 0.000378789 -0.000057090 0.000039596 9 6 0.000135474 -0.000093664 -0.000003987 10 6 -0.000028606 -0.000049787 0.000023838 11 6 -0.000060239 0.000011721 0.000015671 12 6 -0.000043529 -0.000052920 0.000000909 13 6 0.000029564 0.000014013 -0.000013629 14 6 -0.000028823 0.000025655 -0.000005771 15 6 -0.000006516 -0.000053302 0.000153796 16 1 0.000027410 0.000018235 0.000005492 17 1 -0.000010722 0.000016209 -0.000006943 18 1 -0.000016614 0.000008144 0.000003378 19 1 -0.000017574 -0.000007331 0.000015238 20 1 -0.000001878 -0.000029555 -0.000087781 21 8 0.000157534 0.000010437 -0.000131193 22 8 -0.000167315 0.000200008 -0.000072775 23 1 0.000009227 0.000026082 -0.000032574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378789 RMS 0.000101577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000606970 RMS 0.000160717 Search for a saddle point. Step number 10 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00291 0.00243 0.00324 0.00472 0.00582 Eigenvalues --- 0.00670 0.01633 0.01723 0.01760 0.02023 Eigenvalues --- 0.02341 0.02418 0.02655 0.02849 0.02910 Eigenvalues --- 0.04371 0.04424 0.05012 0.06128 0.07538 Eigenvalues --- 0.08099 0.09760 0.09831 0.10545 0.10695 Eigenvalues --- 0.11177 0.11539 0.11645 0.11899 0.12335 Eigenvalues --- 0.12582 0.12752 0.13687 0.15852 0.16010 Eigenvalues --- 0.19376 0.19519 0.19592 0.20779 0.22958 Eigenvalues --- 0.23219 0.25983 0.26986 0.27012 0.28375 Eigenvalues --- 0.30883 0.32439 0.32491 0.33476 0.34023 Eigenvalues --- 0.35316 0.35462 0.35672 0.36195 0.36706 Eigenvalues --- 0.38976 0.40622 0.41262 0.45279 0.45656 Eigenvalues --- 0.49936 0.51597 0.71939 Eigenvectors required to have negative eigenvalues: R8 D10 D12 D11 D24 1 -0.84506 0.20928 0.20577 0.20000 -0.16327 D21 D18 D20 A15 D19 1 -0.14823 0.12241 -0.12167 0.11285 0.09585 RFO step: Lambda0=2.068643372D-06 Lambda=-1.22218090D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05398328 RMS(Int)= 0.00173433 Iteration 2 RMS(Cart)= 0.00244978 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000673 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90957 -0.00005 0.00000 0.00074 0.00074 2.91031 R2 2.59537 -0.00008 0.00000 -0.00203 -0.00203 2.59334 R3 2.10879 -0.00017 0.00000 0.00068 0.00068 2.10947 R4 2.10196 0.00023 0.00000 0.00110 0.00110 2.10306 R5 2.07354 -0.00001 0.00000 0.00004 0.00004 2.07358 R6 2.06879 0.00001 0.00000 0.00016 0.00016 2.06895 R7 2.06913 0.00009 0.00000 0.00019 0.00019 2.06932 R8 4.28439 0.00016 0.00000 0.04805 0.04805 4.33244 R9 2.81959 0.00013 0.00000 -0.00062 -0.00062 2.81897 R10 2.31579 0.00018 0.00000 -0.00148 -0.00148 2.31432 R11 2.58378 0.00028 0.00000 -0.00070 -0.00070 2.58308 R12 2.64036 0.00002 0.00000 -0.00015 -0.00015 2.64021 R13 2.64219 -0.00000 0.00000 -0.00012 -0.00012 2.64207 R14 2.62757 0.00009 0.00000 -0.00008 -0.00008 2.62748 R15 2.04437 -0.00000 0.00000 0.00016 0.00016 2.04452 R16 2.63223 -0.00000 0.00000 0.00011 0.00011 2.63234 R17 2.04829 -0.00001 0.00000 -0.00005 -0.00005 2.04824 R18 2.63367 -0.00003 0.00000 -0.00012 -0.00012 2.63355 R19 2.04781 -0.00000 0.00000 -0.00001 -0.00001 2.04780 R20 2.62744 -0.00006 0.00000 -0.00012 -0.00012 2.62732 R21 2.04822 0.00001 0.00000 -0.00002 -0.00002 2.04819 R22 2.04389 -0.00000 0.00000 -0.00010 -0.00010 2.04378 R23 1.82912 0.00003 0.00000 0.00020 0.00020 1.82932 A1 1.98954 -0.00061 0.00000 -0.00038 -0.00038 1.98916 A2 1.86378 0.00001 0.00000 -0.00172 -0.00172 1.86206 A3 1.86286 0.00002 0.00000 0.00004 0.00004 1.86291 A4 1.96704 0.00025 0.00000 0.00107 0.00107 1.96812 A5 1.93712 0.00041 0.00000 0.00224 0.00223 1.93936 A6 1.83352 -0.00006 0.00000 -0.00150 -0.00150 1.83202 A7 1.94522 0.00001 0.00000 0.00023 0.00023 1.94545 A8 1.92664 0.00009 0.00000 0.00060 0.00060 1.92724 A9 1.93423 -0.00021 0.00000 -0.00088 -0.00088 1.93335 A10 1.88819 0.00000 0.00000 0.00010 0.00010 1.88829 A11 1.88539 0.00011 0.00000 0.00032 0.00032 1.88571 A12 1.88216 0.00001 0.00000 -0.00038 -0.00038 1.88178 A13 1.93625 0.00060 0.00000 -0.00781 -0.00781 1.92844 A14 1.60851 -0.00026 0.00000 -0.01010 -0.01010 1.59841 A15 1.78881 0.00022 0.00000 -0.00486 -0.00485 1.78396 A16 1.61104 0.00005 0.00000 0.00318 0.00318 1.61422 A17 2.15107 0.00026 0.00000 0.00356 0.00352 2.15459 A18 1.96903 -0.00025 0.00000 -0.00016 -0.00018 1.96886 A19 2.10865 -0.00003 0.00000 0.00079 0.00076 2.10941 A20 2.06802 0.00043 0.00000 0.00130 0.00130 2.06932 A21 2.13681 -0.00038 0.00000 -0.00151 -0.00151 2.13530 A22 2.07721 -0.00004 0.00000 0.00022 0.00022 2.07743 A23 2.10402 -0.00004 0.00000 -0.00022 -0.00022 2.10380 A24 2.07394 0.00006 0.00000 0.00064 0.00064 2.07457 A25 2.10523 -0.00002 0.00000 -0.00041 -0.00041 2.10481 A26 2.09741 0.00002 0.00000 0.00002 0.00002 2.09743 A27 2.09077 0.00000 0.00000 0.00004 0.00004 2.09081 A28 2.09499 -0.00002 0.00000 -0.00006 -0.00006 2.09493 A29 2.08672 0.00001 0.00000 0.00015 0.00015 2.08687 A30 2.09851 0.00001 0.00000 -0.00005 -0.00005 2.09846 A31 2.09794 -0.00002 0.00000 -0.00010 -0.00010 2.09784 A32 2.09969 -0.00003 0.00000 -0.00021 -0.00021 2.09947 A33 2.09414 0.00003 0.00000 0.00020 0.00020 2.09434 A34 2.08936 0.00000 0.00000 0.00001 0.00001 2.08937 A35 2.10111 0.00009 0.00000 0.00007 0.00007 2.10118 A36 2.08831 -0.00008 0.00000 -0.00026 -0.00026 2.08805 A37 2.09374 -0.00001 0.00000 0.00020 0.00020 2.09394 A38 1.85014 0.00002 0.00000 0.00088 0.00088 1.85103 D1 -3.13772 -0.00011 0.00000 -0.00100 -0.00100 -3.13873 D2 -1.03895 -0.00004 0.00000 -0.00032 -0.00032 -1.03927 D3 1.04511 -0.00010 0.00000 -0.00097 -0.00097 1.04414 D4 0.96142 -0.00002 0.00000 -0.00083 -0.00083 0.96059 D5 3.06019 0.00005 0.00000 -0.00015 -0.00015 3.06005 D6 -1.13893 -0.00002 0.00000 -0.00080 -0.00080 -1.13972 D7 -0.99266 0.00003 0.00000 0.00162 0.00162 -0.99104 D8 1.10611 0.00010 0.00000 0.00230 0.00230 1.10841 D9 -3.09301 0.00004 0.00000 0.00165 0.00165 -3.09135 D10 2.28431 0.00034 0.00000 0.05712 0.05713 2.34143 D11 -1.87081 0.00008 0.00000 0.05538 0.05537 -1.81543 D12 0.18029 0.00044 0.00000 0.05568 0.05568 0.23597 D13 1.48250 0.00053 0.00000 0.05507 0.05510 1.53760 D14 -0.69517 0.00029 0.00000 0.05531 0.05528 -0.63989 D15 -2.82936 0.00026 0.00000 0.05449 0.05449 -2.77487 D16 -1.67118 -0.00016 0.00000 -0.00348 -0.00348 -1.67465 D17 1.52243 -0.00017 0.00000 -0.00367 -0.00366 1.51876 D18 0.18711 -0.00002 0.00000 -0.01560 -0.01561 0.17149 D19 -2.90247 -0.00002 0.00000 -0.01579 -0.01580 -2.91827 D20 2.98163 -0.00009 0.00000 -0.00265 -0.00265 2.97898 D21 -0.10795 -0.00009 0.00000 -0.00284 -0.00283 -0.11079 D22 1.55431 0.00020 0.00000 0.00994 0.00994 1.56425 D23 -3.10017 -0.00007 0.00000 0.00030 0.00030 -3.09987 D24 -0.29619 -0.00008 0.00000 0.01352 0.01351 -0.28268 D25 -3.11462 0.00002 0.00000 0.00072 0.00071 -3.11391 D26 0.02912 -0.00002 0.00000 0.00009 0.00009 0.02921 D27 -0.02323 0.00001 0.00000 0.00084 0.00084 -0.02239 D28 3.12051 -0.00003 0.00000 0.00022 0.00022 3.12073 D29 3.10802 -0.00001 0.00000 -0.00054 -0.00054 3.10748 D30 -0.04069 0.00001 0.00000 -0.00006 -0.00006 -0.04075 D31 0.01870 -0.00002 0.00000 -0.00076 -0.00076 0.01794 D32 -3.13001 -0.00001 0.00000 -0.00028 -0.00028 -3.13028 D33 0.01283 0.00001 0.00000 -0.00042 -0.00042 0.01241 D34 -3.13520 -0.00001 0.00000 -0.00020 -0.00020 -3.13540 D35 -3.13095 0.00005 0.00000 0.00021 0.00021 -3.13074 D36 0.00421 0.00004 0.00000 0.00043 0.00043 0.00464 D37 0.00238 -0.00001 0.00000 -0.00009 -0.00009 0.00229 D38 3.13754 -0.00001 0.00000 0.00006 0.00006 3.13760 D39 -3.13276 0.00000 0.00000 -0.00031 -0.00031 -3.13307 D40 0.00240 0.00000 0.00000 -0.00016 -0.00016 0.00223 D41 -0.00687 -0.00000 0.00000 0.00017 0.00017 -0.00670 D42 3.13294 -0.00000 0.00000 0.00020 0.00020 3.13313 D43 3.14115 -0.00000 0.00000 0.00002 0.00002 3.14118 D44 -0.00222 -0.00000 0.00000 0.00005 0.00005 -0.00218 D45 -0.00379 0.00002 0.00000 0.00026 0.00026 -0.00353 D46 -3.13824 0.00000 0.00000 -0.00022 -0.00022 -3.13847 D47 3.13958 0.00002 0.00000 0.00023 0.00023 3.13982 D48 0.00512 0.00000 0.00000 -0.00025 -0.00025 0.00488 Item Value Threshold Converged? Maximum Force 0.000607 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.213940 0.001800 NO RMS Displacement 0.054365 0.001200 NO Predicted change in Energy=-6.136645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461412 -0.495884 0.129150 2 6 0 0.238561 0.173711 1.326436 3 1 0 1.119328 -0.396798 1.647089 4 1 0 0.564096 1.185023 1.061949 5 1 0 -0.442977 0.253518 2.179807 6 8 0 -1.570203 0.178559 -0.316959 7 1 0 -0.688374 -1.544846 0.436155 8 1 0 0.301114 -0.590620 -0.675903 9 6 0 -1.542777 0.344327 -2.603422 10 6 0 -2.241790 -0.965532 -2.748064 11 6 0 -1.473877 -2.111813 -2.967956 12 6 0 -2.084629 -3.348785 -3.141466 13 6 0 -3.473297 -3.454234 -3.112184 14 6 0 -4.245628 -2.311841 -2.910683 15 6 0 -3.635495 -1.075413 -2.731879 16 1 0 -4.239754 -0.192620 -2.573002 17 1 0 -5.326914 -2.384676 -2.894490 18 1 0 -3.950426 -4.417236 -3.251000 19 1 0 -1.476963 -4.231176 -3.305564 20 1 0 -0.396286 -2.020461 -2.999423 21 8 0 -0.351175 0.503031 -2.837402 22 8 0 -2.403421 1.406247 -2.596253 23 1 0 -1.850451 2.198643 -2.537723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540069 0.000000 3 H 2.193786 1.097292 0.000000 4 H 2.178813 1.094842 1.775620 0.000000 5 H 2.183377 1.095037 1.774119 1.769606 0.000000 6 O 1.372335 2.443849 3.379660 2.733055 2.740456 7 H 1.116282 2.145984 2.460115 3.067977 2.516874 8 H 1.112894 2.144172 2.470492 2.498439 3.069417 9 C 3.056510 4.318107 5.069804 4.310525 4.908878 10 C 3.415945 4.904239 5.562189 5.197507 5.385696 11 C 3.637084 5.157311 5.564587 5.591296 5.758212 12 C 4.633661 6.145514 6.473780 6.726058 6.632312 13 C 5.322549 6.829438 7.286344 7.432808 7.136906 14 C 5.182526 6.651247 7.295439 7.151454 6.852321 15 C 4.312325 5.747916 6.499556 6.094199 6.006903 16 H 4.655047 5.949379 6.824267 6.179623 6.099487 17 H 6.031836 7.438821 8.132136 7.943560 7.520731 18 H 6.243047 7.718635 8.115270 8.388548 7.975701 19 H 5.175038 6.618268 6.780262 7.250952 7.160370 20 H 3.480883 4.891878 5.150091 5.262338 5.656640 21 O 3.132159 4.218268 4.804449 4.062975 5.024248 22 O 3.849328 4.887402 5.802300 4.715669 5.289884 23 H 4.037588 4.836946 5.750526 4.451416 5.293353 6 7 8 9 10 6 O 0.000000 7 H 2.077241 0.000000 8 H 2.054825 1.768137 0.000000 9 C 2.292628 3.679403 2.826551 0.000000 10 C 2.769521 3.589980 3.301632 1.491735 0.000000 11 C 3.504692 3.539271 3.273855 2.484000 1.397141 12 C 4.548036 4.243005 4.402073 3.771230 2.420611 13 C 4.963087 4.898190 5.327469 4.291248 2.800505 14 C 4.481896 4.944053 5.350673 3.801979 2.419578 15 C 3.416096 4.352279 4.467545 2.532120 1.398124 16 H 3.514826 4.847251 4.937294 2.750077 2.149396 17 H 5.227496 5.771877 6.309950 4.674599 3.399029 18 H 5.949402 5.699712 6.272935 5.374813 3.884152 19 H 5.327871 4.673189 4.830147 4.629532 3.400029 20 H 3.661882 3.480620 2.815947 2.657721 2.140547 21 O 2.818500 3.876039 2.508711 1.224683 2.395639 22 O 2.719679 4.565724 3.871658 1.366907 2.382123 23 H 3.015141 4.920172 3.984419 1.880816 3.195215 11 12 13 14 15 11 C 0.000000 12 C 1.390404 0.000000 13 C 2.412587 1.392974 0.000000 14 C 2.779549 2.407993 1.393614 0.000000 15 C 2.408827 2.782295 2.414483 1.390319 0.000000 16 H 3.389597 3.863818 3.393567 2.145963 1.081524 17 H 3.863385 3.391595 2.151102 1.083857 2.145113 18 H 3.395347 2.152854 1.083649 2.153056 3.396535 19 H 2.146087 1.083882 2.150904 3.391945 3.866163 20 H 1.081914 2.152935 3.396531 3.861375 3.384844 21 O 2.848669 4.234833 5.048079 4.805792 3.645460 22 O 3.657727 4.796793 5.003509 4.161343 2.773994 23 H 4.348211 5.585097 5.909201 5.120590 3.734103 16 17 18 19 20 16 H 0.000000 17 H 2.467869 0.000000 18 H 4.288447 2.480548 0.000000 19 H 4.947686 4.289600 2.481052 0.000000 20 H 4.277276 4.945175 4.294151 2.479687 0.000000 21 O 3.959153 5.753268 6.110213 4.888691 2.529090 22 O 2.434962 4.796547 6.060931 5.756908 3.991675 23 H 3.380556 5.763670 6.977716 6.486266 4.486491 21 22 23 21 O 0.000000 22 O 2.255142 0.000000 23 H 2.283141 0.968036 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.213199 -1.158135 -0.174310 2 6 0 -3.708813 -1.425726 -0.425996 3 1 0 -4.067606 -2.281815 0.159178 4 1 0 -4.305213 -0.549724 -0.151031 5 1 0 -3.892708 -1.637461 -1.484512 6 8 0 -1.710881 -0.093484 -0.879646 7 1 0 -1.675890 -2.112217 -0.391362 8 1 0 -2.095076 -1.004643 0.921601 9 6 0 -0.435034 1.240134 0.480436 10 6 0 0.786750 0.433309 0.194865 11 6 0 1.146020 -0.575379 1.092347 12 6 0 2.294762 -1.330421 0.883713 13 6 0 3.108554 -1.077160 -0.218094 14 6 0 2.765095 -0.060793 -1.107584 15 6 0 1.613800 0.691173 -0.902516 16 1 0 1.350601 1.476805 -1.597645 17 1 0 3.397478 0.147409 -1.962856 18 1 0 4.006047 -1.662581 -0.379599 19 1 0 2.559002 -2.113842 1.584591 20 1 0 0.514402 -0.759575 1.951223 21 8 0 -1.045630 1.188280 1.540782 22 8 0 -0.565857 2.316341 -0.352090 23 1 0 -1.359698 2.786531 -0.059121 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3700813 0.6015916 0.5247236 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 685.0729581068 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.20D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999965 0.007911 -0.001324 0.002304 Ang= 0.96 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10513152. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1872. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1194 319. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1872. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1538 800. Error on total polarization charges = 0.02244 SCF Done: E(RB3LYP) = -575.553848168 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211221 -0.000096335 0.000047639 2 6 0.000017145 0.000073363 -0.000000976 3 1 0.000003584 -0.000003761 -0.000011561 4 1 -0.000032438 0.000020552 -0.000009182 5 1 -0.000013651 -0.000002118 -0.000015669 6 8 0.000033235 0.000040166 0.000080304 7 1 0.000038000 0.000016032 -0.000025761 8 1 0.000062559 -0.000066071 -0.000060852 9 6 0.000089756 -0.000011245 -0.000106811 10 6 -0.000011505 -0.000005178 0.000022841 11 6 -0.000020247 -0.000000581 -0.000027537 12 6 0.000000383 0.000005935 -0.000004110 13 6 -0.000015030 -0.000004158 0.000001748 14 6 -0.000002941 -0.000002101 0.000003263 15 6 0.000005724 -0.000006819 0.000049148 16 1 0.000006459 0.000002866 0.000006299 17 1 -0.000005539 0.000003329 0.000005708 18 1 -0.000007298 0.000001790 0.000005642 19 1 -0.000006360 -0.000001983 0.000003631 20 1 0.000012411 -0.000002621 -0.000002803 21 8 0.000015053 0.000040132 -0.000021968 22 8 0.000039377 0.000007740 0.000060235 23 1 0.000002545 -0.000008932 0.000000773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211221 RMS 0.000041684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232657 RMS 0.000043020 Search for a saddle point. Step number 11 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00299 0.00234 0.00362 0.00449 0.00587 Eigenvalues --- 0.00685 0.01632 0.01723 0.01763 0.02022 Eigenvalues --- 0.02340 0.02418 0.02655 0.02849 0.02910 Eigenvalues --- 0.04371 0.04419 0.05004 0.06142 0.07320 Eigenvalues --- 0.08101 0.09754 0.09823 0.10415 0.10694 Eigenvalues --- 0.11177 0.11539 0.11649 0.11899 0.12335 Eigenvalues --- 0.12582 0.12720 0.13679 0.15848 0.16012 Eigenvalues --- 0.19376 0.19519 0.19591 0.20769 0.22988 Eigenvalues --- 0.23151 0.25970 0.26999 0.27013 0.28376 Eigenvalues --- 0.30885 0.32437 0.32492 0.33475 0.34022 Eigenvalues --- 0.35316 0.35462 0.35672 0.36197 0.36707 Eigenvalues --- 0.38986 0.40624 0.41261 0.45279 0.45657 Eigenvalues --- 0.49936 0.51597 0.71932 Eigenvectors required to have negative eigenvalues: R8 D10 D12 D18 D11 1 -0.85367 0.19655 0.18810 0.18529 0.17959 D19 D24 A15 D21 D23 1 0.16909 -0.16556 0.10666 -0.08703 0.08255 RFO step: Lambda0=7.501843266D-07 Lambda=-6.34042285D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01121552 RMS(Int)= 0.00003518 Iteration 2 RMS(Cart)= 0.00006296 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91031 -0.00000 0.00000 -0.00036 -0.00036 2.90995 R2 2.59334 -0.00012 0.00000 0.00040 0.00040 2.59373 R3 2.10947 -0.00003 0.00000 -0.00032 -0.00032 2.10915 R4 2.10306 0.00009 0.00000 0.00004 0.00004 2.10310 R5 2.07358 -0.00000 0.00000 -0.00008 -0.00008 2.07350 R6 2.06895 0.00001 0.00000 -0.00008 -0.00008 2.06887 R7 2.06932 -0.00000 0.00000 0.00000 0.00000 2.06932 R8 4.33244 0.00001 0.00000 -0.02372 -0.02372 4.30872 R9 2.81897 0.00002 0.00000 0.00051 0.00051 2.81948 R10 2.31432 0.00002 0.00000 0.00080 0.00080 2.31512 R11 2.58308 -0.00002 0.00000 0.00137 0.00137 2.58445 R12 2.64021 0.00000 0.00000 -0.00013 -0.00013 2.64008 R13 2.64207 -0.00000 0.00000 0.00008 0.00008 2.64215 R14 2.62748 0.00000 0.00000 0.00030 0.00030 2.62779 R15 2.04452 0.00001 0.00000 0.00010 0.00010 2.04462 R16 2.63234 0.00001 0.00000 -0.00019 -0.00019 2.63215 R17 2.04824 -0.00000 0.00000 0.00002 0.00002 2.04826 R18 2.63355 -0.00000 0.00000 0.00020 0.00020 2.63375 R19 2.04780 0.00000 0.00000 0.00001 0.00001 2.04781 R20 2.62732 0.00001 0.00000 -0.00014 -0.00014 2.62719 R21 2.04819 0.00000 0.00000 0.00003 0.00003 2.04822 R22 2.04378 -0.00000 0.00000 -0.00001 -0.00001 2.04377 R23 1.82932 -0.00001 0.00000 -0.00008 -0.00008 1.82924 A1 1.98916 -0.00023 0.00000 -0.00151 -0.00151 1.98765 A2 1.86206 0.00009 0.00000 0.00075 0.00075 1.86281 A3 1.86291 0.00005 0.00000 0.00078 0.00078 1.86368 A4 1.96812 0.00009 0.00000 -0.00006 -0.00006 1.96805 A5 1.93936 0.00007 0.00000 0.00025 0.00025 1.93961 A6 1.83202 -0.00005 0.00000 -0.00002 -0.00003 1.83200 A7 1.94545 0.00000 0.00000 0.00035 0.00035 1.94579 A8 1.92724 -0.00002 0.00000 -0.00033 -0.00033 1.92691 A9 1.93335 -0.00003 0.00000 -0.00048 -0.00048 1.93287 A10 1.88829 0.00002 0.00000 0.00028 0.00028 1.88858 A11 1.88571 0.00002 0.00000 0.00034 0.00034 1.88605 A12 1.88178 0.00001 0.00000 -0.00015 -0.00015 1.88163 A13 1.92844 0.00007 0.00000 0.00406 0.00406 1.93250 A14 1.59841 -0.00007 0.00000 -0.00023 -0.00023 1.59818 A15 1.78396 0.00012 0.00000 0.00452 0.00453 1.78848 A16 1.61422 -0.00011 0.00000 0.00125 0.00125 1.61547 A17 2.15459 0.00003 0.00000 -0.00029 -0.00030 2.15430 A18 1.96886 0.00003 0.00000 -0.00064 -0.00064 1.96822 A19 2.10941 -0.00004 0.00000 -0.00104 -0.00105 2.10837 A20 2.06932 -0.00000 0.00000 0.00002 0.00001 2.06933 A21 2.13530 0.00001 0.00000 0.00021 0.00020 2.13551 A22 2.07743 -0.00001 0.00000 -0.00014 -0.00014 2.07729 A23 2.10380 0.00000 0.00000 0.00007 0.00007 2.10386 A24 2.07457 -0.00000 0.00000 -0.00005 -0.00005 2.07452 A25 2.10481 -0.00000 0.00000 -0.00002 -0.00002 2.10480 A26 2.09743 0.00000 0.00000 0.00002 0.00002 2.09745 A27 2.09081 -0.00000 0.00000 -0.00002 -0.00002 2.09079 A28 2.09493 -0.00000 0.00000 0.00000 0.00000 2.09493 A29 2.08687 -0.00001 0.00000 -0.00010 -0.00010 2.08677 A30 2.09846 0.00000 0.00000 0.00008 0.00008 2.09854 A31 2.09784 0.00000 0.00000 0.00001 0.00001 2.09785 A32 2.09947 -0.00000 0.00000 0.00003 0.00003 2.09950 A33 2.09434 -0.00000 0.00000 -0.00006 -0.00006 2.09428 A34 2.08937 0.00000 0.00000 0.00003 0.00003 2.08940 A35 2.10118 0.00001 0.00000 0.00012 0.00012 2.10129 A36 2.08805 -0.00001 0.00000 -0.00020 -0.00020 2.08786 A37 2.09394 0.00000 0.00000 0.00008 0.00008 2.09402 A38 1.85103 -0.00000 0.00000 -0.00053 -0.00053 1.85049 D1 -3.13873 0.00002 0.00000 0.00318 0.00318 -3.13555 D2 -1.03927 0.00004 0.00000 0.00355 0.00355 -1.03573 D3 1.04414 0.00002 0.00000 0.00284 0.00284 1.04698 D4 0.96059 -0.00000 0.00000 0.00373 0.00373 0.96432 D5 3.06005 0.00001 0.00000 0.00409 0.00409 3.06414 D6 -1.13972 -0.00001 0.00000 0.00339 0.00339 -1.13633 D7 -0.99104 -0.00000 0.00000 0.00308 0.00308 -0.98796 D8 1.10841 0.00001 0.00000 0.00344 0.00344 1.11186 D9 -3.09135 -0.00001 0.00000 0.00274 0.00274 -3.08862 D10 2.34143 -0.00006 0.00000 -0.00997 -0.00997 2.33146 D11 -1.81543 -0.00005 0.00000 -0.01019 -0.01019 -1.82562 D12 0.23597 -0.00001 0.00000 -0.01010 -0.01010 0.22587 D13 1.53760 -0.00001 0.00000 -0.00084 -0.00083 1.53676 D14 -0.63989 -0.00004 0.00000 -0.00130 -0.00130 -0.64119 D15 -2.77487 0.00001 0.00000 -0.00143 -0.00143 -2.77630 D16 -1.67465 -0.00012 0.00000 -0.01123 -0.01123 -1.68589 D17 1.51876 -0.00013 0.00000 -0.01305 -0.01305 1.50572 D18 0.17149 -0.00003 0.00000 -0.00595 -0.00595 0.16555 D19 -2.91827 -0.00004 0.00000 -0.00776 -0.00776 -2.92603 D20 2.97898 0.00003 0.00000 -0.01246 -0.01246 2.96652 D21 -0.11079 0.00002 0.00000 -0.01427 -0.01427 -0.12506 D22 1.56425 0.00006 0.00000 -0.00009 -0.00009 1.56416 D23 -3.09987 -0.00007 0.00000 0.00015 0.00015 -3.09972 D24 -0.28268 -0.00000 0.00000 -0.00602 -0.00601 -0.28869 D25 -3.11391 -0.00001 0.00000 -0.00191 -0.00191 -3.11581 D26 0.02921 -0.00001 0.00000 -0.00200 -0.00200 0.02721 D27 -0.02239 0.00000 0.00000 -0.00015 -0.00015 -0.02253 D28 3.12073 0.00000 0.00000 -0.00024 -0.00024 3.12049 D29 3.10748 0.00001 0.00000 0.00199 0.00199 3.10947 D30 -0.04075 0.00000 0.00000 0.00160 0.00160 -0.03914 D31 0.01794 0.00000 0.00000 0.00017 0.00017 0.01811 D32 -3.13028 -0.00001 0.00000 -0.00022 -0.00022 -3.13050 D33 0.01241 -0.00001 0.00000 -0.00005 -0.00005 0.01236 D34 -3.13540 -0.00000 0.00000 0.00002 0.00002 -3.13538 D35 -3.13074 -0.00000 0.00000 0.00005 0.00005 -3.13069 D36 0.00464 0.00000 0.00000 0.00011 0.00011 0.00475 D37 0.00229 0.00000 0.00000 0.00022 0.00022 0.00251 D38 3.13760 0.00001 0.00000 0.00031 0.00031 3.13791 D39 -3.13307 -0.00000 0.00000 0.00015 0.00015 -3.13292 D40 0.00223 0.00000 0.00000 0.00025 0.00025 0.00248 D41 -0.00670 0.00000 0.00000 -0.00020 -0.00020 -0.00690 D42 3.13313 0.00000 0.00000 0.00013 0.00013 3.13326 D43 3.14118 -0.00000 0.00000 -0.00029 -0.00029 3.14089 D44 -0.00218 0.00000 0.00000 0.00003 0.00003 -0.00214 D45 -0.00353 -0.00000 0.00000 0.00000 0.00000 -0.00353 D46 -3.13847 0.00001 0.00000 0.00039 0.00039 -3.13807 D47 3.13982 -0.00001 0.00000 -0.00032 -0.00032 3.13949 D48 0.00488 0.00000 0.00000 0.00007 0.00007 0.00495 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.039112 0.001800 NO RMS Displacement 0.011207 0.001200 NO Predicted change in Energy=-2.795037D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.468397 -0.500204 0.129826 2 6 0 0.231234 0.178206 1.322095 3 1 0 1.110103 -0.391318 1.649495 4 1 0 0.559222 1.186372 1.048944 5 1 0 -0.451949 0.267367 2.173224 6 8 0 -1.572376 0.176598 -0.325201 7 1 0 -0.702294 -1.544617 0.446375 8 1 0 0.295440 -0.607298 -0.672459 9 6 0 -1.536480 0.342734 -2.598933 10 6 0 -2.237063 -0.966256 -2.746601 11 6 0 -1.471082 -2.111525 -2.977778 12 6 0 -2.083319 -3.347814 -3.152209 13 6 0 -3.471618 -3.453393 -3.112478 14 6 0 -4.242257 -2.311742 -2.899853 15 6 0 -3.630644 -1.076251 -2.720189 16 1 0 -4.233466 -0.194151 -2.552304 17 1 0 -5.323399 -2.384635 -2.875355 18 1 0 -3.949932 -4.415758 -3.251686 19 1 0 -1.476985 -4.229455 -3.325111 20 1 0 -0.393717 -2.020052 -3.017363 21 8 0 -0.344531 0.500639 -2.833902 22 8 0 -2.396557 1.406067 -2.596063 23 1 0 -1.842683 2.197607 -2.535266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539880 0.000000 3 H 2.193835 1.097251 0.000000 4 H 2.178375 1.094800 1.775736 0.000000 5 H 2.182868 1.095038 1.774307 1.769476 0.000000 6 O 1.372545 2.442662 3.379001 2.729768 2.739658 7 H 1.116114 2.146271 2.462190 3.068031 2.515545 8 H 1.112913 2.144618 2.470181 2.500013 3.069453 9 C 3.049175 4.304224 5.058890 4.290769 4.894422 10 C 3.408697 4.894545 5.555154 5.182585 5.377094 11 C 3.641282 5.160393 5.570752 5.586838 5.764597 12 C 4.635581 6.148933 6.480369 6.722467 6.640116 13 C 5.315374 6.823860 7.283190 7.422435 7.134501 14 C 5.167460 6.636024 7.282332 7.133303 6.837715 15 C 4.295838 5.729558 6.483668 6.072957 5.987897 16 H 4.632844 5.923105 6.800568 6.151805 6.069884 17 H 6.012757 7.418942 8.114034 7.921961 7.500154 18 H 6.235966 7.714022 8.113054 8.379246 7.974785 19 H 5.182775 6.628878 6.794926 7.253254 7.176614 20 H 3.495756 4.904467 5.166605 5.265368 5.672554 21 O 3.130609 4.208061 4.797124 4.045182 5.013708 22 O 3.844755 4.874925 5.792410 4.697976 5.274869 23 H 4.033554 4.822691 5.738789 4.431513 5.275400 6 7 8 9 10 6 O 0.000000 7 H 2.077246 0.000000 8 H 2.055192 1.768001 0.000000 9 C 2.280075 3.678567 2.823082 0.000000 10 C 2.758822 3.589584 3.293097 1.492005 0.000000 11 C 3.504558 3.554890 3.270748 2.484188 1.397072 12 C 4.546924 4.255415 4.395234 3.771644 2.420738 13 C 4.955085 4.896735 5.314572 4.291744 2.800686 14 C 4.466423 4.931233 5.334520 3.802372 2.419632 15 C 3.397361 4.338401 4.452780 2.532538 1.398165 16 H 3.489820 4.825454 4.920924 2.750301 2.149307 17 H 5.208971 5.752750 6.291505 4.675010 3.399095 18 H 5.941954 5.697917 6.259389 5.375322 3.884339 19 H 5.331216 4.693891 4.826808 4.629880 3.400126 20 H 3.669093 3.509806 2.823010 2.657771 2.140496 21 O 2.811794 3.882175 2.511757 1.225107 2.396056 22 O 2.710660 4.564371 3.873079 1.367632 2.382439 23 H 3.006980 4.918832 3.988623 1.881055 3.195345 11 12 13 14 15 11 C 0.000000 12 C 1.390565 0.000000 13 C 2.412654 1.392875 0.000000 14 C 2.779491 2.407933 1.393722 0.000000 15 C 2.408704 2.782239 2.414535 1.390247 0.000000 16 H 3.389412 3.863756 3.393650 2.145940 1.081517 17 H 3.863344 3.391531 2.151177 1.083874 2.145080 18 H 3.395469 2.152822 1.083656 2.153166 3.396578 19 H 2.146230 1.083894 2.150825 3.391931 3.866119 20 H 1.081966 2.153113 3.396615 3.861367 3.384785 21 O 2.848371 4.235009 5.048826 4.806881 3.646650 22 O 3.657275 4.796541 5.003677 4.161850 2.774938 23 H 4.347703 5.584821 5.909349 5.121046 3.734856 16 17 18 19 20 16 H 0.000000 17 H 2.467901 0.000000 18 H 4.288530 2.480624 0.000000 19 H 4.947635 4.289585 2.481041 0.000000 20 H 4.277133 4.945186 4.294296 2.479847 0.000000 21 O 3.960537 5.754621 6.111008 4.888510 2.527837 22 O 2.436565 4.797274 6.061061 5.756408 3.990883 23 H 3.381811 5.764373 6.977847 6.485732 4.485596 21 22 23 21 O 0.000000 22 O 2.255477 0.000000 23 H 2.283275 0.967992 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.203817 -1.166087 -0.174750 2 6 0 -3.700785 -1.428651 -0.422499 3 1 0 -4.060260 -2.286041 0.160269 4 1 0 -4.293563 -0.551898 -0.142313 5 1 0 -3.888297 -1.635252 -1.481397 6 8 0 -1.703715 -0.097039 -0.875403 7 1 0 -1.668710 -2.119079 -0.400975 8 1 0 -2.080296 -1.020403 0.921650 9 6 0 -0.442637 1.235925 0.477975 10 6 0 0.783213 0.434135 0.194244 11 6 0 1.153449 -0.563273 1.099734 12 6 0 2.304984 -1.314509 0.891689 13 6 0 3.110487 -1.068507 -0.217702 14 6 0 2.756127 -0.062987 -1.115375 15 6 0 1.602227 0.684982 -0.910815 16 1 0 1.330343 1.461864 -1.612395 17 1 0 3.381982 0.139548 -1.976808 18 1 0 4.009908 -1.651034 -0.378990 19 1 0 2.577696 -2.089246 1.598964 20 1 0 0.528195 -0.741817 1.964506 21 8 0 -1.051118 1.185776 1.540107 22 8 0 -0.575738 2.312265 -0.355208 23 1 0 -1.371915 2.779178 -0.063484 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3722617 0.6022028 0.5263464 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 685.4645936607 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.19D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001468 -0.000421 -0.001446 Ang= 0.24 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10445868. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 683. Iteration 1 A*A^-1 deviation from orthogonality is 2.83D-15 for 1669 1130. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 683. Iteration 1 A^-1*A deviation from orthogonality is 2.49D-15 for 1850 904. Error on total polarization charges = 0.02241 SCF Done: E(RB3LYP) = -575.553851708 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000124541 -0.000073973 0.000029669 2 6 0.000017209 0.000041490 0.000006211 3 1 -0.000002135 -0.000013631 0.000016387 4 1 0.000004464 0.000005701 -0.000022887 5 1 0.000023657 0.000000672 -0.000005509 6 8 0.000004465 0.000048680 -0.000011618 7 1 0.000031302 0.000009873 -0.000028135 8 1 -0.000008328 0.000039655 -0.000021072 9 6 0.000040219 0.000023181 -0.000017519 10 6 -0.000007359 0.000008815 0.000012187 11 6 -0.000006318 -0.000012907 -0.000010393 12 6 0.000008973 0.000016549 -0.000000172 13 6 -0.000018297 -0.000009658 0.000001053 14 6 0.000004357 0.000005661 0.000004383 15 6 -0.000007698 -0.000012607 0.000004069 16 1 0.000008507 0.000004357 0.000003518 17 1 -0.000003771 0.000004092 0.000002350 18 1 -0.000005156 0.000003120 -0.000000670 19 1 -0.000004529 -0.000000491 0.000000949 20 1 -0.000001559 0.000002550 -0.000005468 21 8 -0.000015227 -0.000029710 -0.000002090 22 8 0.000056228 -0.000050896 0.000060076 23 1 0.000005537 -0.000010524 -0.000015318 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124541 RMS 0.000026172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113230 RMS 0.000025860 Search for a saddle point. Step number 12 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00267 0.00144 0.00395 0.00436 0.00578 Eigenvalues --- 0.00686 0.01635 0.01723 0.01763 0.02021 Eigenvalues --- 0.02340 0.02418 0.02661 0.02850 0.02910 Eigenvalues --- 0.04372 0.04420 0.05004 0.06178 0.07285 Eigenvalues --- 0.08121 0.09764 0.09837 0.10461 0.10696 Eigenvalues --- 0.11177 0.11540 0.11652 0.11898 0.12335 Eigenvalues --- 0.12582 0.12721 0.13684 0.15853 0.16014 Eigenvalues --- 0.19376 0.19519 0.19591 0.20774 0.22998 Eigenvalues --- 0.23182 0.25975 0.27008 0.27015 0.28380 Eigenvalues --- 0.30891 0.32438 0.32493 0.33475 0.34020 Eigenvalues --- 0.35316 0.35462 0.35672 0.36198 0.36706 Eigenvalues --- 0.39000 0.40627 0.41262 0.45280 0.45656 Eigenvalues --- 0.49936 0.51598 0.71915 Eigenvectors required to have negative eigenvalues: R8 D18 D19 D24 D10 1 0.86748 -0.18650 -0.17234 0.16772 -0.16522 D12 D11 A15 D21 D23 1 -0.15936 -0.14949 -0.11354 0.08597 -0.08243 RFO step: Lambda0=1.245225310D-08 Lambda=-2.61439148D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01017919 RMS(Int)= 0.00002574 Iteration 2 RMS(Cart)= 0.00004573 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90995 0.00003 0.00000 0.00012 0.00012 2.91007 R2 2.59373 -0.00007 0.00000 0.00007 0.00007 2.59381 R3 2.10915 -0.00002 0.00000 -0.00018 -0.00018 2.10897 R4 2.10310 0.00000 0.00000 -0.00013 -0.00013 2.10297 R5 2.07350 0.00001 0.00000 0.00003 0.00003 2.07353 R6 2.06887 0.00001 0.00000 -0.00002 -0.00002 2.06885 R7 2.06932 -0.00002 0.00000 -0.00005 -0.00005 2.06927 R8 4.30872 -0.00003 0.00000 -0.00698 -0.00698 4.30174 R9 2.81948 0.00000 0.00000 0.00015 0.00015 2.81963 R10 2.31512 -0.00002 0.00000 0.00022 0.00022 2.31534 R11 2.58445 -0.00008 0.00000 0.00014 0.00014 2.58459 R12 2.64008 -0.00000 0.00000 -0.00009 -0.00009 2.63999 R13 2.64215 0.00000 0.00000 0.00000 0.00000 2.64215 R14 2.62779 -0.00002 0.00000 0.00013 0.00013 2.62792 R15 2.04462 0.00000 0.00000 0.00004 0.00004 2.04466 R16 2.63215 0.00001 0.00000 -0.00011 -0.00011 2.63204 R17 2.04826 -0.00000 0.00000 0.00001 0.00001 2.04827 R18 2.63375 0.00000 0.00000 0.00018 0.00018 2.63393 R19 2.04781 -0.00000 0.00000 -0.00000 -0.00000 2.04781 R20 2.62719 0.00000 0.00000 -0.00013 -0.00013 2.62705 R21 2.04822 0.00000 0.00000 0.00001 0.00001 2.04824 R22 2.04377 -0.00000 0.00000 -0.00001 -0.00001 2.04377 R23 1.82924 -0.00001 0.00000 -0.00004 -0.00004 1.82920 A1 1.98765 0.00000 0.00000 0.00019 0.00019 1.98784 A2 1.86281 0.00003 0.00000 0.00069 0.00069 1.86350 A3 1.86368 -0.00002 0.00000 -0.00050 -0.00050 1.86318 A4 1.96805 0.00002 0.00000 0.00027 0.00027 1.96833 A5 1.93961 -0.00003 0.00000 -0.00084 -0.00084 1.93876 A6 1.83200 0.00000 0.00000 0.00020 0.00020 1.83219 A7 1.94579 0.00000 0.00000 -0.00005 -0.00005 1.94575 A8 1.92691 -0.00003 0.00000 -0.00047 -0.00047 1.92644 A9 1.93287 0.00002 0.00000 0.00056 0.00056 1.93343 A10 1.88858 0.00001 0.00000 0.00016 0.00016 1.88873 A11 1.88605 -0.00002 0.00000 -0.00026 -0.00026 1.88579 A12 1.88163 0.00001 0.00000 0.00006 0.00006 1.88169 A13 1.93250 -0.00011 0.00000 -0.00139 -0.00139 1.93111 A14 1.59818 0.00007 0.00000 0.00012 0.00012 1.59830 A15 1.78848 0.00002 0.00000 0.00172 0.00172 1.79020 A16 1.61547 -0.00010 0.00000 0.00020 0.00020 1.61567 A17 2.15430 -0.00003 0.00000 -0.00055 -0.00055 2.15375 A18 1.96822 0.00002 0.00000 0.00001 0.00001 1.96822 A19 2.10837 0.00002 0.00000 -0.00019 -0.00019 2.10818 A20 2.06933 -0.00004 0.00000 -0.00045 -0.00045 2.06888 A21 2.13551 0.00004 0.00000 0.00045 0.00045 2.13596 A22 2.07729 -0.00000 0.00000 0.00000 0.00000 2.07729 A23 2.10386 0.00001 0.00000 0.00003 0.00003 2.10390 A24 2.07452 -0.00001 0.00000 -0.00017 -0.00017 2.07435 A25 2.10480 0.00000 0.00000 0.00014 0.00014 2.10494 A26 2.09745 0.00000 0.00000 -0.00003 -0.00003 2.09742 A27 2.09079 -0.00000 0.00000 -0.00001 -0.00001 2.09078 A28 2.09493 0.00000 0.00000 0.00004 0.00004 2.09497 A29 2.08677 -0.00001 0.00000 -0.00003 -0.00003 2.08673 A30 2.09854 0.00000 0.00000 0.00003 0.00003 2.09857 A31 2.09785 0.00000 0.00000 0.00000 0.00000 2.09786 A32 2.09950 0.00000 0.00000 0.00003 0.00003 2.09954 A33 2.09428 -0.00000 0.00000 -0.00007 -0.00007 2.09421 A34 2.08940 -0.00000 0.00000 0.00004 0.00004 2.08944 A35 2.10129 -0.00000 0.00000 0.00000 0.00000 2.10129 A36 2.08786 -0.00001 0.00000 -0.00017 -0.00017 2.08768 A37 2.09402 0.00001 0.00000 0.00017 0.00017 2.09419 A38 1.85049 -0.00001 0.00000 -0.00013 -0.00013 1.85037 D1 -3.13555 0.00003 0.00000 0.00141 0.00141 -3.13414 D2 -1.03573 0.00003 0.00000 0.00126 0.00126 -1.03447 D3 1.04698 0.00003 0.00000 0.00139 0.00139 1.04838 D4 0.96432 -0.00002 0.00000 0.00040 0.00040 0.96473 D5 3.06414 -0.00002 0.00000 0.00026 0.00026 3.06440 D6 -1.13633 -0.00002 0.00000 0.00039 0.00039 -1.13595 D7 -0.98796 -0.00002 0.00000 0.00010 0.00010 -0.98786 D8 1.11186 -0.00002 0.00000 -0.00005 -0.00005 1.11181 D9 -3.08862 -0.00002 0.00000 0.00008 0.00008 -3.08854 D10 2.33146 -0.00004 0.00000 -0.01291 -0.01291 2.31855 D11 -1.82562 0.00001 0.00000 -0.01163 -0.01163 -1.83725 D12 0.22587 0.00000 0.00000 -0.01177 -0.01177 0.21411 D13 1.53676 -0.00000 0.00000 0.00651 0.00651 1.54328 D14 -0.64119 0.00001 0.00000 0.00673 0.00673 -0.63446 D15 -2.77630 0.00002 0.00000 0.00654 0.00654 -2.76976 D16 -1.68589 -0.00008 0.00000 -0.01069 -0.01069 -1.69658 D17 1.50572 -0.00007 0.00000 -0.01082 -0.01082 1.49490 D18 0.16555 -0.00001 0.00000 -0.00864 -0.00864 0.15690 D19 -2.92603 0.00001 0.00000 -0.00877 -0.00877 -2.93480 D20 2.96652 0.00000 0.00000 -0.01096 -0.01096 2.95556 D21 -0.12506 0.00001 0.00000 -0.01109 -0.01109 -0.13615 D22 1.56416 -0.00002 0.00000 0.00166 0.00166 1.56582 D23 -3.09972 0.00002 0.00000 0.00187 0.00187 -3.09785 D24 -0.28869 0.00002 0.00000 -0.00046 -0.00046 -0.28915 D25 -3.11581 0.00001 0.00000 0.00026 0.00026 -3.11556 D26 0.02721 0.00000 0.00000 -0.00047 -0.00047 0.02674 D27 -0.02253 0.00000 0.00000 0.00039 0.00039 -0.02214 D28 3.12049 -0.00001 0.00000 -0.00034 -0.00034 3.12016 D29 3.10947 -0.00001 0.00000 -0.00008 -0.00008 3.10939 D30 -0.03914 -0.00001 0.00000 -0.00016 -0.00016 -0.03931 D31 0.01811 -0.00000 0.00000 -0.00020 -0.00020 0.01791 D32 -3.13050 0.00000 0.00000 -0.00028 -0.00028 -3.13078 D33 0.01236 -0.00000 0.00000 -0.00029 -0.00029 0.01207 D34 -3.13538 -0.00001 0.00000 -0.00051 -0.00051 -3.13590 D35 -3.13069 0.00001 0.00000 0.00045 0.00045 -3.13024 D36 0.00475 0.00000 0.00000 0.00023 0.00023 0.00498 D37 0.00251 0.00000 0.00000 -0.00001 -0.00001 0.00250 D38 3.13791 -0.00000 0.00000 -0.00011 -0.00011 3.13780 D39 -3.13292 0.00000 0.00000 0.00022 0.00022 -3.13270 D40 0.00248 0.00000 0.00000 0.00012 0.00012 0.00260 D41 -0.00690 0.00000 0.00000 0.00020 0.00020 -0.00670 D42 3.13326 -0.00000 0.00000 0.00021 0.00021 3.13348 D43 3.14089 0.00001 0.00000 0.00030 0.00030 3.14118 D44 -0.00214 0.00000 0.00000 0.00031 0.00031 -0.00183 D45 -0.00353 -0.00000 0.00000 -0.00009 -0.00009 -0.00362 D46 -3.13807 -0.00000 0.00000 -0.00001 -0.00001 -3.13809 D47 3.13949 0.00000 0.00000 -0.00011 -0.00011 3.13938 D48 0.00495 -0.00000 0.00000 -0.00003 -0.00003 0.00492 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.039135 0.001800 NO RMS Displacement 0.010185 0.001200 NO Predicted change in Energy=-1.300969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473544 -0.501622 0.135586 2 6 0 0.229208 0.187630 1.319854 3 1 0 1.109594 -0.378351 1.649366 4 1 0 0.555392 1.193556 1.036525 5 1 0 -0.450954 0.283797 2.172600 6 8 0 -1.578579 0.171035 -0.323128 7 1 0 -0.706218 -1.543400 0.461252 8 1 0 0.288255 -0.614790 -0.667704 9 6 0 -1.531695 0.337884 -2.592905 10 6 0 -2.234736 -0.969411 -2.744670 11 6 0 -1.470864 -2.113978 -2.985788 12 6 0 -2.084998 -3.348763 -3.164712 13 6 0 -3.473136 -3.453366 -3.119204 14 6 0 -4.241776 -2.312223 -2.896257 15 6 0 -3.628274 -1.078373 -2.712353 16 1 0 -4.229368 -0.196655 -2.536473 17 1 0 -5.322856 -2.384391 -2.867013 18 1 0 -3.952980 -4.414444 -3.261983 19 1 0 -1.480227 -4.229835 -3.345820 20 1 0 -0.393624 -2.022950 -3.030183 21 8 0 -0.338548 0.492905 -2.824306 22 8 0 -2.389242 1.403358 -2.593829 23 1 0 -1.833579 2.193508 -2.531646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539942 0.000000 3 H 2.193867 1.097265 0.000000 4 H 2.178080 1.094787 1.775839 0.000000 5 H 2.183305 1.095009 1.774126 1.769481 0.000000 6 O 1.372585 2.442900 3.379176 2.729110 2.740969 7 H 1.116018 2.146784 2.462951 3.068148 2.516450 8 H 1.112843 2.144237 2.469680 2.499175 3.069400 9 C 3.044522 4.293371 5.048392 4.273274 4.886815 10 C 3.408298 4.891842 5.553508 5.173073 5.378843 11 C 3.652029 5.169739 5.581740 5.587889 5.779144 12 C 4.647037 6.162220 6.496469 6.727163 6.659766 13 C 5.320150 6.831503 7.293586 7.422467 7.148647 14 C 5.164293 6.634347 7.282837 7.125314 6.841269 15 C 4.289023 5.722030 6.477810 6.059606 5.984450 16 H 4.619428 5.907439 6.786662 6.131308 6.056618 17 H 6.006350 7.414214 8.111614 7.911581 7.500157 18 H 6.241805 7.724184 8.126565 8.381663 7.992018 19 H 5.199343 6.648660 6.818577 7.263737 7.203141 20 H 3.513249 4.919086 5.182909 5.271116 5.691513 21 O 3.125423 4.193996 4.782253 4.024433 5.002542 22 O 3.840385 4.863249 5.781094 4.679141 5.265854 23 H 4.028343 4.807566 5.723425 4.408961 5.261994 6 7 8 9 10 6 O 0.000000 7 H 2.077391 0.000000 8 H 2.054586 1.768003 0.000000 9 C 2.276384 3.680831 2.815351 0.000000 10 C 2.755907 3.597745 3.287100 1.492086 0.000000 11 C 3.510363 3.576637 3.273465 2.483885 1.397023 12 C 4.551926 4.278783 4.397952 3.771534 2.420779 13 C 4.954156 4.911565 5.311819 4.291825 2.800704 14 C 4.458720 4.936004 5.326247 3.802582 2.419573 15 C 3.386837 4.338944 4.442375 2.532922 1.398165 16 H 3.472863 4.817953 4.906735 2.750701 2.149198 17 H 5.198188 5.753083 6.281163 4.675342 3.399062 18 H 5.941487 5.713742 6.257453 5.375399 3.884357 19 H 5.339850 4.723327 4.834085 4.629642 3.400151 20 H 3.680467 3.538051 2.833580 2.657057 2.140363 21 O 2.810190 3.882861 2.504156 1.225226 2.395880 22 O 2.707744 4.566123 3.866764 1.367707 2.382574 23 H 3.005491 4.918625 3.982838 1.881018 3.195366 11 12 13 14 15 11 C 0.000000 12 C 1.390636 0.000000 13 C 2.412645 1.392818 0.000000 14 C 2.779438 2.407941 1.393815 0.000000 15 C 2.408665 2.782266 2.414578 1.390177 0.000000 16 H 3.389300 3.863779 3.393763 2.145978 1.081514 17 H 3.863299 3.391514 2.151226 1.083880 2.145043 18 H 3.395487 2.152788 1.083655 2.153252 3.396601 19 H 2.146290 1.083898 2.150801 3.391975 3.866148 20 H 1.081990 2.153282 3.396676 3.861333 3.384701 21 O 2.846762 4.233719 5.048333 4.807194 3.647430 22 O 3.656324 4.795949 5.003860 4.162798 2.776371 23 H 4.346521 5.583973 5.909362 5.121910 3.736146 16 17 18 19 20 16 H 0.000000 17 H 2.468027 0.000000 18 H 4.288648 2.480661 0.000000 19 H 4.947661 4.289605 2.481051 0.000000 20 H 4.276919 4.945158 4.294413 2.480055 0.000000 21 O 3.961922 5.755344 6.110463 4.886684 2.524866 22 O 2.439138 4.798725 6.061232 5.755403 3.989045 23 H 3.384185 5.765820 6.977842 6.484371 4.483361 21 22 23 21 O 0.000000 22 O 2.255525 0.000000 23 H 2.283160 0.967970 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.202703 -1.169664 -0.178225 2 6 0 -3.702823 -1.421831 -0.417962 3 1 0 -4.064668 -2.277847 0.165387 4 1 0 -4.287726 -0.541465 -0.132652 5 1 0 -3.898277 -1.625367 -1.475986 6 8 0 -1.699589 -0.101685 -0.878429 7 1 0 -1.674574 -2.125263 -0.409325 8 1 0 -2.072567 -1.026911 0.917724 9 6 0 -0.446930 1.229317 0.478480 10 6 0 0.782266 0.432849 0.193809 11 6 0 1.161673 -0.557107 1.103594 12 6 0 2.316644 -1.303136 0.895385 13 6 0 3.116149 -1.059370 -0.218757 14 6 0 2.752339 -0.061295 -1.121092 15 6 0 1.595237 0.681488 -0.916201 16 1 0 1.315921 1.452563 -1.621253 17 1 0 3.373419 0.139355 -1.986422 18 1 0 4.018252 -1.637692 -0.380192 19 1 0 2.596724 -2.071840 1.606359 20 1 0 0.541085 -0.733488 1.972192 21 8 0 -1.055012 1.174727 1.540757 22 8 0 -0.582732 2.308020 -0.351329 23 1 0 -1.380038 2.771950 -0.058010 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3775502 0.6009677 0.5268403 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 685.5854684972 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.18D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000043 -0.000468 -0.000841 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10445868. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 891. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 1521 796. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 891. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 1341 442. Error on total polarization charges = 0.02240 SCF Done: E(RB3LYP) = -575.553852741 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028508 -0.000032148 -0.000007716 2 6 -0.000000455 -0.000004722 -0.000003669 3 1 -0.000004467 -0.000003076 0.000003304 4 1 0.000017016 0.000010560 -0.000006042 5 1 -0.000033788 0.000010851 -0.000007095 6 8 0.000038408 0.000021487 -0.000015002 7 1 -0.000006967 0.000007262 -0.000001289 8 1 0.000007272 0.000015330 0.000010718 9 6 -0.000005638 -0.000026290 0.000030582 10 6 0.000009275 0.000003216 -0.000021785 11 6 -0.000008343 -0.000006304 0.000007803 12 6 0.000001042 -0.000000484 0.000006015 13 6 -0.000009533 0.000006325 0.000005594 14 6 -0.000003298 -0.000006959 0.000003302 15 6 -0.000006059 0.000014623 -0.000025834 16 1 -0.000001483 0.000004202 -0.000007856 17 1 -0.000002475 0.000005513 0.000001041 18 1 -0.000006850 0.000002218 0.000004829 19 1 -0.000006835 -0.000003426 0.000006233 20 1 -0.000007352 -0.000005647 -0.000000229 21 8 0.000017610 -0.000009157 -0.000001449 22 8 -0.000026117 -0.000007094 0.000013868 23 1 0.000010532 0.000003720 0.000004678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038408 RMS 0.000013093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105665 RMS 0.000019226 Search for a saddle point. Step number 13 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00295 0.00195 0.00397 0.00474 0.00572 Eigenvalues --- 0.00698 0.01638 0.01723 0.01764 0.02022 Eigenvalues --- 0.02340 0.02418 0.02663 0.02850 0.02910 Eigenvalues --- 0.04373 0.04421 0.05004 0.06182 0.07268 Eigenvalues --- 0.08121 0.09764 0.09865 0.10489 0.10697 Eigenvalues --- 0.11177 0.11541 0.11657 0.11898 0.12335 Eigenvalues --- 0.12582 0.12721 0.13686 0.15853 0.16018 Eigenvalues --- 0.19376 0.19519 0.19592 0.20776 0.23013 Eigenvalues --- 0.23209 0.25976 0.27013 0.27026 0.28384 Eigenvalues --- 0.30892 0.32439 0.32494 0.33477 0.34018 Eigenvalues --- 0.35316 0.35461 0.35672 0.36199 0.36706 Eigenvalues --- 0.39016 0.40631 0.41262 0.45281 0.45657 Eigenvalues --- 0.49936 0.51598 0.71898 Eigenvectors required to have negative eigenvalues: R8 D24 D21 D20 A15 1 -0.89817 -0.17440 -0.17008 -0.15077 0.12335 D18 D19 D10 D17 D12 1 0.11606 0.09674 0.09151 -0.08983 0.08828 RFO step: Lambda0=5.378547249D-07 Lambda=-9.22946233D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00421763 RMS(Int)= 0.00000451 Iteration 2 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91007 -0.00001 0.00000 0.00014 0.00014 2.91021 R2 2.59381 -0.00000 0.00000 -0.00032 -0.00032 2.59349 R3 2.10897 -0.00001 0.00000 0.00016 0.00016 2.10913 R4 2.10297 -0.00000 0.00000 0.00022 0.00022 2.10319 R5 2.07353 -0.00000 0.00000 0.00003 0.00003 2.07356 R6 2.06885 0.00002 0.00000 0.00006 0.00006 2.06891 R7 2.06927 0.00002 0.00000 0.00004 0.00004 2.06930 R8 4.30174 -0.00003 0.00000 0.01268 0.01268 4.31442 R9 2.81963 0.00001 0.00000 -0.00028 -0.00028 2.81935 R10 2.31534 0.00001 0.00000 -0.00043 -0.00043 2.31491 R11 2.58459 0.00002 0.00000 -0.00065 -0.00065 2.58394 R12 2.63999 -0.00000 0.00000 0.00004 0.00004 2.64003 R13 2.64215 0.00001 0.00000 -0.00001 -0.00001 2.64214 R14 2.62792 -0.00000 0.00000 -0.00012 -0.00012 2.62780 R15 2.04466 -0.00001 0.00000 -0.00003 -0.00003 2.04464 R16 2.63204 0.00000 0.00000 0.00008 0.00008 2.63212 R17 2.04827 -0.00000 0.00000 -0.00001 -0.00001 2.04826 R18 2.63393 -0.00001 0.00000 -0.00009 -0.00009 2.63384 R19 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R20 2.62705 0.00000 0.00000 0.00005 0.00005 2.62711 R21 2.04824 0.00000 0.00000 -0.00001 -0.00001 2.04822 R22 2.04377 0.00000 0.00000 -0.00000 -0.00000 2.04376 R23 1.82920 0.00001 0.00000 0.00004 0.00004 1.82924 A1 1.98784 -0.00007 0.00000 0.00008 0.00008 1.98792 A2 1.86350 0.00002 0.00000 -0.00028 -0.00028 1.86321 A3 1.86318 0.00001 0.00000 -0.00013 -0.00013 1.86306 A4 1.96833 0.00001 0.00000 0.00012 0.00012 1.96845 A5 1.93876 0.00004 0.00000 0.00036 0.00036 1.93912 A6 1.83219 0.00000 0.00000 -0.00020 -0.00020 1.83199 A7 1.94575 0.00001 0.00000 0.00016 0.00016 1.94590 A8 1.92644 0.00001 0.00000 0.00007 0.00007 1.92651 A9 1.93343 -0.00004 0.00000 -0.00030 -0.00030 1.93313 A10 1.88873 -0.00000 0.00000 -0.00004 -0.00004 1.88870 A11 1.88579 0.00002 0.00000 0.00012 0.00012 1.88591 A12 1.88169 0.00001 0.00000 -0.00001 -0.00001 1.88168 A13 1.93111 0.00011 0.00000 -0.00031 -0.00031 1.93080 A14 1.59830 0.00006 0.00000 -0.00018 -0.00018 1.59812 A15 1.79020 -0.00003 0.00000 -0.00212 -0.00212 1.78808 A16 1.61567 -0.00004 0.00000 -0.00128 -0.00128 1.61439 A17 2.15375 0.00001 0.00000 0.00044 0.00044 2.15419 A18 1.96822 -0.00004 0.00000 0.00024 0.00024 1.96846 A19 2.10818 0.00002 0.00000 0.00058 0.00058 2.10876 A20 2.06888 0.00003 0.00000 0.00011 0.00011 2.06899 A21 2.13596 -0.00002 0.00000 -0.00020 -0.00020 2.13576 A22 2.07729 -0.00001 0.00000 0.00007 0.00007 2.07736 A23 2.10390 0.00000 0.00000 -0.00004 -0.00004 2.10385 A24 2.07435 -0.00000 0.00000 0.00007 0.00007 2.07442 A25 2.10494 -0.00000 0.00000 -0.00003 -0.00003 2.10491 A26 2.09742 0.00000 0.00000 -0.00001 -0.00001 2.09741 A27 2.09078 -0.00000 0.00000 0.00002 0.00002 2.09080 A28 2.09497 -0.00000 0.00000 -0.00001 -0.00001 2.09496 A29 2.08673 0.00000 0.00000 0.00006 0.00006 2.08679 A30 2.09857 0.00000 0.00000 -0.00004 -0.00004 2.09853 A31 2.09786 -0.00000 0.00000 -0.00002 -0.00002 2.09784 A32 2.09954 -0.00000 0.00000 -0.00003 -0.00003 2.09951 A33 2.09421 0.00000 0.00000 0.00003 0.00003 2.09425 A34 2.08944 0.00000 0.00000 -0.00001 -0.00001 2.08943 A35 2.10129 0.00000 0.00000 -0.00005 -0.00005 2.10124 A36 2.08768 0.00000 0.00000 0.00011 0.00011 2.08779 A37 2.09419 -0.00000 0.00000 -0.00005 -0.00005 2.09413 A38 1.85037 0.00000 0.00000 0.00031 0.00031 1.85067 D1 -3.13414 -0.00002 0.00000 -0.00106 -0.00106 -3.13520 D2 -1.03447 -0.00001 0.00000 -0.00096 -0.00096 -1.03543 D3 1.04838 -0.00002 0.00000 -0.00112 -0.00112 1.04726 D4 0.96473 0.00000 0.00000 -0.00106 -0.00106 0.96367 D5 3.06440 0.00001 0.00000 -0.00096 -0.00096 3.06344 D6 -1.13595 0.00000 0.00000 -0.00111 -0.00111 -1.13706 D7 -0.98786 -0.00001 0.00000 -0.00065 -0.00065 -0.98851 D8 1.11181 -0.00001 0.00000 -0.00054 -0.00054 1.11126 D9 -3.08854 -0.00001 0.00000 -0.00070 -0.00070 -3.08924 D10 2.31855 0.00003 0.00000 0.00429 0.00429 2.32284 D11 -1.83725 -0.00000 0.00000 0.00407 0.00407 -1.83317 D12 0.21411 0.00003 0.00000 0.00414 0.00414 0.21824 D13 1.54328 0.00004 0.00000 -0.00098 -0.00098 1.54230 D14 -0.63446 0.00001 0.00000 -0.00099 -0.00099 -0.63545 D15 -2.76976 0.00000 0.00000 -0.00082 -0.00082 -2.77058 D16 -1.69658 0.00000 0.00000 0.00473 0.00473 -1.69185 D17 1.49490 0.00000 0.00000 0.00505 0.00505 1.49995 D18 0.15690 0.00002 0.00000 0.00212 0.00212 0.15903 D19 -2.93480 0.00002 0.00000 0.00245 0.00245 -2.93235 D20 2.95556 0.00002 0.00000 0.00618 0.00618 2.96174 D21 -0.13615 0.00002 0.00000 0.00650 0.00650 -0.12965 D22 1.56582 -0.00004 0.00000 -0.00142 -0.00143 1.56440 D23 -3.09785 0.00001 0.00000 -0.00214 -0.00214 -3.09999 D24 -0.28915 0.00001 0.00000 0.00177 0.00177 -0.28739 D25 -3.11556 -0.00001 0.00000 0.00013 0.00013 -3.11543 D26 0.02674 -0.00000 0.00000 0.00042 0.00042 0.02716 D27 -0.02214 -0.00001 0.00000 -0.00019 -0.00019 -0.02234 D28 3.12016 -0.00000 0.00000 0.00010 0.00010 3.12026 D29 3.10939 0.00001 0.00000 -0.00013 -0.00013 3.10925 D30 -0.03931 0.00000 0.00000 -0.00018 -0.00018 -0.03948 D31 0.01791 0.00001 0.00000 0.00019 0.00019 0.01810 D32 -3.13078 0.00000 0.00000 0.00015 0.00015 -3.13064 D33 0.01207 0.00000 0.00000 0.00008 0.00008 0.01215 D34 -3.13590 0.00000 0.00000 0.00017 0.00017 -3.13572 D35 -3.13024 -0.00000 0.00000 -0.00022 -0.00022 -3.13046 D36 0.00498 -0.00000 0.00000 -0.00013 -0.00013 0.00485 D37 0.00250 0.00000 0.00000 0.00005 0.00005 0.00255 D38 3.13780 0.00000 0.00000 0.00006 0.00006 3.13787 D39 -3.13270 0.00000 0.00000 -0.00005 -0.00005 -3.13275 D40 0.00260 0.00000 0.00000 -0.00003 -0.00003 0.00256 D41 -0.00670 -0.00000 0.00000 -0.00005 -0.00005 -0.00675 D42 3.13348 -0.00000 0.00000 -0.00007 -0.00007 3.13341 D43 3.14118 -0.00000 0.00000 -0.00007 -0.00007 3.14112 D44 -0.00183 -0.00000 0.00000 -0.00008 -0.00008 -0.00191 D45 -0.00362 -0.00000 0.00000 -0.00007 -0.00007 -0.00369 D46 -3.13809 -0.00000 0.00000 -0.00003 -0.00003 -3.13811 D47 3.13938 -0.00000 0.00000 -0.00005 -0.00005 3.13933 D48 0.00492 -0.00000 0.00000 -0.00001 -0.00001 0.00491 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.016247 0.001800 NO RMS Displacement 0.004219 0.001200 NO Predicted change in Energy=-1.925001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470575 -0.500645 0.135688 2 6 0 0.231700 0.185330 1.322237 3 1 0 1.112327 -0.381150 1.650292 4 1 0 0.557423 1.192344 1.042139 5 1 0 -0.448914 0.278485 2.174983 6 8 0 -1.576483 0.172068 -0.320324 7 1 0 -0.701714 -1.543885 0.458038 8 1 0 0.291410 -0.610344 -0.668070 9 6 0 -1.534220 0.339143 -2.596902 10 6 0 -2.236401 -0.968661 -2.746790 11 6 0 -1.471739 -2.113652 -2.983484 12 6 0 -2.085231 -3.348938 -3.160659 13 6 0 -3.473488 -3.453677 -3.117909 14 6 0 -4.242851 -2.312195 -2.899547 15 6 0 -3.629992 -1.077737 -2.717371 16 1 0 -4.231700 -0.195732 -2.545071 17 1 0 -5.323973 -2.384499 -2.872542 18 1 0 -3.952812 -4.415220 -3.259283 19 1 0 -1.479924 -4.230365 -3.338165 20 1 0 -0.394424 -2.022600 -3.025560 21 8 0 -0.341390 0.495006 -2.828161 22 8 0 -2.392360 1.403697 -2.594468 23 1 0 -1.837419 2.194350 -2.531861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540017 0.000000 3 H 2.194057 1.097280 0.000000 4 H 2.178221 1.094818 1.775852 0.000000 5 H 2.183171 1.095029 1.774230 1.769516 0.000000 6 O 1.372415 2.442890 3.379213 2.729620 2.740309 7 H 1.116101 2.146692 2.462553 3.068150 2.516513 8 H 1.112962 2.144291 2.470068 2.499052 3.069373 9 C 3.050186 4.301371 5.055858 4.283170 4.894125 10 C 3.412603 4.896958 5.558190 5.179901 5.382781 11 C 3.651487 5.169745 5.581295 5.590416 5.777393 12 C 4.646051 6.160809 6.494412 6.728326 6.656185 13 C 5.322008 6.832692 7.294235 7.425614 7.147851 14 C 5.169568 6.639481 7.287518 7.131712 6.845176 15 C 4.295916 5.729436 6.484697 6.068082 5.991136 16 H 4.628768 5.918042 6.796622 6.142518 6.067393 17 H 6.012805 7.420626 8.117598 7.918923 7.505677 18 H 6.243052 7.724346 8.126087 8.383866 7.989957 19 H 5.195888 6.644348 6.813291 7.262480 7.196354 20 H 3.509364 4.916332 5.179600 5.271437 5.687144 21 O 3.129283 4.201207 4.789310 4.034026 5.008981 22 O 3.843635 4.869362 5.786752 4.687302 5.271693 23 H 4.030767 4.813678 5.729276 4.417325 5.268099 6 7 8 9 10 6 O 0.000000 7 H 2.077393 0.000000 8 H 2.054781 1.768025 0.000000 9 C 2.283092 3.683954 2.820434 0.000000 10 C 2.761248 3.599592 3.292309 1.491937 0.000000 11 C 3.511113 3.572345 3.275633 2.483858 1.397046 12 C 4.552341 4.274026 4.400150 3.771388 2.420714 13 C 4.956928 4.910950 5.316080 4.291583 2.800610 14 C 4.464692 4.939973 5.332477 3.802350 2.419558 15 C 3.394811 4.344574 4.449212 2.532651 1.398162 16 H 3.483525 4.826694 4.914627 2.750486 2.149261 17 H 5.205144 5.758877 6.288072 4.675086 3.399045 18 H 5.943705 5.712502 6.261380 5.375156 3.884261 19 H 5.338361 4.715288 4.834416 4.629559 3.400102 20 H 3.678605 3.529738 2.832418 2.657200 2.140416 21 O 2.814070 3.884072 2.507634 1.224997 2.395832 22 O 2.711880 4.567747 3.869108 1.367365 2.382354 23 H 3.008090 4.919727 3.983961 1.880945 3.195312 11 12 13 14 15 11 C 0.000000 12 C 1.390573 0.000000 13 C 2.412620 1.392859 0.000000 14 C 2.779483 2.407975 1.393765 0.000000 15 C 2.408732 2.782291 2.414542 1.390206 0.000000 16 H 3.389396 3.863804 3.393704 2.145971 1.081514 17 H 3.863337 3.391549 2.151195 1.083873 2.145059 18 H 3.395438 2.152799 1.083653 2.153195 3.396568 19 H 2.146238 1.083890 2.150827 3.391980 3.866166 20 H 1.081974 2.153195 3.396637 3.861364 3.384766 21 O 2.847264 4.234080 5.048374 4.806961 3.647012 22 O 3.656587 4.796086 5.003690 4.162361 2.775672 23 H 4.347018 5.584338 5.909346 5.121546 3.735543 16 17 18 19 20 16 H 0.000000 17 H 2.467995 0.000000 18 H 4.288584 2.480621 0.000000 19 H 4.947679 4.289608 2.481041 0.000000 20 H 4.277031 4.945183 4.294342 2.479971 0.000000 21 O 3.961284 5.754967 6.110528 4.887278 2.525889 22 O 2.437988 4.798137 6.061088 5.755717 3.989624 23 H 3.383082 5.765238 6.977853 6.484974 4.484265 21 22 23 21 O 0.000000 22 O 2.255396 0.000000 23 H 2.283346 0.967992 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206544 -1.167697 -0.176879 2 6 0 -3.706116 -1.421822 -0.418446 3 1 0 -4.068108 -2.277246 0.165706 4 1 0 -4.292425 -0.541570 -0.135558 5 1 0 -3.899477 -1.627205 -1.476519 6 8 0 -1.703152 -0.101303 -0.878964 7 1 0 -1.677441 -2.123657 -0.404637 8 1 0 -2.078415 -1.022344 0.919086 9 6 0 -0.442869 1.232909 0.479004 10 6 0 0.784182 0.433465 0.194201 11 6 0 1.159270 -0.560034 1.101949 12 6 0 2.312323 -1.308839 0.893498 13 6 0 3.114296 -1.064348 -0.218760 14 6 0 2.754922 -0.062751 -1.118891 15 6 0 1.599661 0.682888 -0.913787 16 1 0 1.323813 1.456738 -1.617161 17 1 0 3.377980 0.138477 -1.982655 18 1 0 4.014914 -1.644925 -0.380383 19 1 0 2.589004 -2.080368 1.602729 20 1 0 0.536727 -0.737134 1.968981 21 8 0 -1.051762 1.179456 1.540611 22 8 0 -0.578333 2.309582 -0.352928 23 1 0 -1.375347 2.774725 -0.060663 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3753664 0.6007885 0.5261480 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 685.3688780442 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.19D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000091 0.000644 Ang= 0.07 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10490700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1865. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1219 372. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1865. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1188 326. Error on total polarization charges = 0.02241 SCF Done: E(RB3LYP) = -575.553852790 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003044 -0.000008255 0.000000576 2 6 -0.000000086 0.000002692 -0.000003682 3 1 -0.000003695 -0.000003931 0.000002921 4 1 0.000006464 0.000001995 -0.000003988 5 1 -0.000012394 0.000007612 -0.000003784 6 8 0.000008384 0.000002501 -0.000000216 7 1 0.000000209 0.000000701 0.000002750 8 1 0.000002449 -0.000002752 0.000001205 9 6 0.000009315 -0.000005864 0.000000883 10 6 0.000000626 0.000000723 -0.000010103 11 6 -0.000003827 -0.000004084 0.000005588 12 6 -0.000002360 -0.000000968 0.000002490 13 6 -0.000006188 0.000003605 0.000002779 14 6 -0.000003018 -0.000000299 0.000001099 15 6 0.000003788 0.000003003 -0.000004064 16 1 0.000002682 0.000004402 -0.000001744 17 1 -0.000002405 0.000005699 0.000000282 18 1 -0.000006506 0.000002403 0.000003759 19 1 -0.000006166 -0.000003061 0.000005371 20 1 -0.000002031 -0.000005961 -0.000002046 21 8 0.000001801 -0.000001183 -0.000004221 22 8 0.000001937 0.000002861 0.000006202 23 1 0.000007977 -0.000001840 -0.000002057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012394 RMS 0.000004386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055408 RMS 0.000008328 Search for a saddle point. Step number 14 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00214 0.00213 0.00375 0.00470 0.00581 Eigenvalues --- 0.00695 0.01641 0.01723 0.01765 0.02023 Eigenvalues --- 0.02340 0.02418 0.02666 0.02850 0.02910 Eigenvalues --- 0.04373 0.04421 0.05002 0.06190 0.07228 Eigenvalues --- 0.08131 0.09767 0.09858 0.10481 0.10698 Eigenvalues --- 0.11177 0.11541 0.11656 0.11898 0.12335 Eigenvalues --- 0.12582 0.12723 0.13686 0.15858 0.16022 Eigenvalues --- 0.19377 0.19520 0.19592 0.20770 0.23021 Eigenvalues --- 0.23284 0.25983 0.27010 0.27030 0.28393 Eigenvalues --- 0.30891 0.32441 0.32494 0.33478 0.34015 Eigenvalues --- 0.35316 0.35461 0.35672 0.36201 0.36707 Eigenvalues --- 0.39007 0.40633 0.41261 0.45281 0.45657 Eigenvalues --- 0.49936 0.51599 0.71877 Eigenvectors required to have negative eigenvalues: R8 D24 D21 D20 D18 1 -0.89846 -0.15712 -0.15425 -0.14307 0.13163 A15 D19 D10 D12 D23 1 0.12069 0.12045 0.11270 0.11269 0.10893 RFO step: Lambda0=1.542924216D-08 Lambda=-1.18646420D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00143021 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91021 -0.00001 0.00000 0.00001 0.00001 2.91022 R2 2.59349 -0.00001 0.00000 -0.00006 -0.00006 2.59343 R3 2.10913 -0.00000 0.00000 0.00005 0.00005 2.10918 R4 2.10319 0.00000 0.00000 0.00004 0.00004 2.10323 R5 2.07356 -0.00000 0.00000 0.00001 0.00001 2.07357 R6 2.06891 0.00000 0.00000 0.00002 0.00002 2.06892 R7 2.06930 0.00001 0.00000 0.00002 0.00002 2.06932 R8 4.31442 -0.00000 0.00000 0.00215 0.00215 4.31656 R9 2.81935 0.00000 0.00000 -0.00005 -0.00005 2.81930 R10 2.31491 -0.00000 0.00000 -0.00009 -0.00009 2.31482 R11 2.58394 0.00000 0.00000 -0.00012 -0.00012 2.58383 R12 2.64003 0.00000 0.00000 -0.00001 -0.00001 2.64003 R13 2.64214 -0.00000 0.00000 -0.00001 -0.00001 2.64214 R14 2.62780 0.00000 0.00000 -0.00000 -0.00000 2.62780 R15 2.04464 -0.00000 0.00000 0.00000 0.00000 2.04464 R16 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R17 2.04826 -0.00000 0.00000 -0.00000 -0.00000 2.04825 R18 2.63384 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R19 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R20 2.62711 0.00000 0.00000 -0.00001 -0.00001 2.62710 R21 2.04822 0.00000 0.00000 -0.00000 -0.00000 2.04822 R22 2.04376 0.00000 0.00000 -0.00000 -0.00000 2.04376 R23 1.82924 -0.00000 0.00000 0.00000 0.00000 1.82924 A1 1.98792 -0.00004 0.00000 -0.00010 -0.00010 1.98782 A2 1.86321 0.00001 0.00000 0.00001 0.00001 1.86322 A3 1.86306 0.00001 0.00000 0.00003 0.00003 1.86308 A4 1.96845 0.00001 0.00000 0.00001 0.00001 1.96846 A5 1.93912 0.00002 0.00000 0.00009 0.00009 1.93921 A6 1.83199 -0.00000 0.00000 -0.00003 -0.00003 1.83196 A7 1.94590 0.00000 0.00000 0.00011 0.00011 1.94602 A8 1.92651 0.00000 0.00000 -0.00001 -0.00001 1.92650 A9 1.93313 -0.00001 0.00000 -0.00018 -0.00018 1.93296 A10 1.88870 0.00000 0.00000 0.00002 0.00002 1.88872 A11 1.88591 0.00001 0.00000 0.00007 0.00007 1.88598 A12 1.88168 0.00000 0.00000 -0.00001 -0.00001 1.88168 A13 1.93080 0.00006 0.00000 0.00047 0.00047 1.93127 A14 1.59812 0.00001 0.00000 -0.00008 -0.00008 1.59804 A15 1.78808 0.00001 0.00000 -0.00026 -0.00026 1.78782 A16 1.61439 -0.00002 0.00000 -0.00039 -0.00039 1.61400 A17 2.15419 0.00001 0.00000 0.00009 0.00009 2.15428 A18 1.96846 -0.00000 0.00000 0.00004 0.00004 1.96850 A19 2.10876 -0.00000 0.00000 0.00012 0.00012 2.10887 A20 2.06899 0.00001 0.00000 0.00001 0.00001 2.06900 A21 2.13576 -0.00001 0.00000 -0.00002 -0.00002 2.13574 A22 2.07736 -0.00000 0.00000 0.00002 0.00002 2.07738 A23 2.10385 -0.00000 0.00000 -0.00001 -0.00001 2.10384 A24 2.07442 0.00000 0.00000 0.00002 0.00002 2.07444 A25 2.10491 -0.00000 0.00000 -0.00001 -0.00001 2.10491 A26 2.09741 0.00000 0.00000 -0.00001 -0.00001 2.09741 A27 2.09080 -0.00000 0.00000 0.00001 0.00001 2.09080 A28 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A29 2.08679 -0.00000 0.00000 0.00002 0.00002 2.08681 A30 2.09853 0.00000 0.00000 -0.00001 -0.00001 2.09853 A31 2.09784 -0.00000 0.00000 -0.00001 -0.00001 2.09783 A32 2.09951 -0.00000 0.00000 -0.00001 -0.00001 2.09950 A33 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A34 2.08943 0.00000 0.00000 0.00001 0.00001 2.08944 A35 2.10124 0.00000 0.00000 -0.00001 -0.00001 2.10123 A36 2.08779 -0.00000 0.00000 -0.00000 -0.00000 2.08779 A37 2.09413 -0.00000 0.00000 0.00001 0.00001 2.09414 A38 1.85067 -0.00000 0.00000 0.00006 0.00006 1.85073 D1 -3.13520 -0.00001 0.00000 -0.00086 -0.00086 -3.13606 D2 -1.03543 -0.00000 0.00000 -0.00077 -0.00077 -1.03620 D3 1.04726 -0.00001 0.00000 -0.00091 -0.00091 1.04635 D4 0.96367 -0.00000 0.00000 -0.00082 -0.00082 0.96285 D5 3.06344 0.00000 0.00000 -0.00073 -0.00073 3.06271 D6 -1.13706 -0.00000 0.00000 -0.00086 -0.00086 -1.13792 D7 -0.98851 -0.00000 0.00000 -0.00079 -0.00079 -0.98930 D8 1.11126 -0.00000 0.00000 -0.00070 -0.00070 1.11056 D9 -3.08924 -0.00001 0.00000 -0.00084 -0.00084 -3.09007 D10 2.32284 0.00000 0.00000 -0.00144 -0.00144 2.32140 D11 -1.83317 -0.00001 0.00000 -0.00150 -0.00150 -1.83467 D12 0.21824 0.00001 0.00000 -0.00147 -0.00147 0.21677 D13 1.54230 0.00001 0.00000 0.00116 0.00116 1.54346 D14 -0.63545 -0.00000 0.00000 0.00114 0.00114 -0.63431 D15 -2.77058 0.00001 0.00000 0.00118 0.00118 -2.76940 D16 -1.69185 -0.00001 0.00000 -0.00064 -0.00064 -1.69249 D17 1.49995 -0.00001 0.00000 -0.00082 -0.00082 1.49913 D18 0.15903 0.00000 0.00000 -0.00099 -0.00099 0.15804 D19 -2.93235 0.00000 0.00000 -0.00117 -0.00117 -2.93352 D20 2.96174 0.00001 0.00000 -0.00019 -0.00019 2.96155 D21 -0.12965 0.00000 0.00000 -0.00037 -0.00037 -0.13002 D22 1.56440 -0.00000 0.00000 -0.00067 -0.00067 1.56373 D23 -3.09999 -0.00000 0.00000 -0.00091 -0.00091 -3.10091 D24 -0.28739 0.00000 0.00000 -0.00014 -0.00014 -0.28753 D25 -3.11543 -0.00000 0.00000 -0.00025 -0.00025 -3.11568 D26 0.02716 -0.00000 0.00000 -0.00025 -0.00025 0.02691 D27 -0.02234 -0.00000 0.00000 -0.00008 -0.00008 -0.02241 D28 3.12026 -0.00000 0.00000 -0.00008 -0.00008 3.12018 D29 3.10925 0.00000 0.00000 0.00030 0.00030 3.10955 D30 -0.03948 0.00000 0.00000 0.00015 0.00015 -0.03933 D31 0.01810 0.00000 0.00000 0.00012 0.00012 0.01822 D32 -3.13064 -0.00000 0.00000 -0.00003 -0.00003 -3.13066 D33 0.01215 -0.00000 0.00000 -0.00002 -0.00002 0.01213 D34 -3.13572 0.00000 0.00000 0.00001 0.00001 -3.13571 D35 -3.13046 0.00000 0.00000 -0.00002 -0.00002 -3.13049 D36 0.00485 0.00000 0.00000 0.00001 0.00001 0.00486 D37 0.00255 0.00000 0.00000 0.00008 0.00008 0.00262 D38 3.13787 0.00000 0.00000 0.00009 0.00009 3.13795 D39 -3.13275 0.00000 0.00000 0.00004 0.00004 -3.13271 D40 0.00256 0.00000 0.00000 0.00005 0.00005 0.00262 D41 -0.00675 -0.00000 0.00000 -0.00004 -0.00004 -0.00678 D42 3.13341 0.00000 0.00000 0.00002 0.00002 3.13343 D43 3.14112 -0.00000 0.00000 -0.00005 -0.00005 3.14107 D44 -0.00191 0.00000 0.00000 0.00001 0.00001 -0.00190 D45 -0.00369 -0.00000 0.00000 -0.00006 -0.00006 -0.00375 D46 -3.13811 0.00000 0.00000 0.00008 0.00008 -3.13803 D47 3.13933 -0.00000 0.00000 -0.00012 -0.00012 3.13921 D48 0.00491 0.00000 0.00000 0.00002 0.00002 0.00493 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005356 0.001800 NO RMS Displacement 0.001430 0.001200 NO Predicted change in Energy=-5.160853D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470258 -0.500954 0.137006 2 6 0 0.231737 0.186776 1.322708 3 1 0 1.112200 -0.379234 1.652022 4 1 0 0.557613 1.193344 1.041151 5 1 0 -0.449297 0.281319 2.174977 6 8 0 -1.576500 0.170732 -0.319621 7 1 0 -0.700885 -1.543946 0.460609 8 1 0 0.291748 -0.611279 -0.666677 9 6 0 -1.533958 0.338572 -2.597277 10 6 0 -2.236363 -0.969039 -2.747513 11 6 0 -1.471973 -2.114002 -2.985201 12 6 0 -2.085718 -3.349151 -3.162434 13 6 0 -3.473956 -3.453759 -3.118722 14 6 0 -4.243060 -2.312282 -2.899432 15 6 0 -3.629944 -1.077956 -2.717246 16 1 0 -4.231430 -0.195957 -2.544145 17 1 0 -5.324167 -2.384498 -2.871654 18 1 0 -3.953474 -4.415210 -3.260060 19 1 0 -1.480635 -4.230576 -3.340705 20 1 0 -0.394677 -2.023052 -3.028000 21 8 0 -0.341060 0.494282 -2.828048 22 8 0 -2.391859 1.403237 -2.594075 23 1 0 -1.836836 2.193752 -2.530450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540020 0.000000 3 H 2.194144 1.097283 0.000000 4 H 2.178220 1.094828 1.775875 0.000000 5 H 2.183052 1.095038 1.774285 1.769525 0.000000 6 O 1.372384 2.442790 3.379193 2.729812 2.739678 7 H 1.116128 2.146718 2.462377 3.068160 2.516733 8 H 1.112983 2.144329 2.470496 2.498804 3.069344 9 C 3.051649 4.301977 5.057069 4.282927 4.894300 10 C 3.414481 4.898380 5.560275 5.180365 5.384042 11 C 3.654248 5.172455 5.584909 5.591893 5.780213 12 C 4.648466 6.163593 6.498160 6.729902 6.659290 13 C 5.323628 6.834614 7.296954 7.426550 7.150007 14 C 5.170580 6.640450 7.289117 7.131905 6.846096 15 C 4.296894 5.730040 6.485881 6.067948 5.991493 16 H 4.629039 5.917677 6.796749 6.141615 6.066501 17 H 6.013335 7.421064 8.118593 7.918733 7.505959 18 H 6.244538 7.726321 8.128882 8.384880 7.992263 19 H 5.198597 6.647755 6.817841 7.264573 7.200250 20 H 3.512799 4.919797 5.184152 5.273524 5.690701 21 O 3.130292 4.201361 4.790201 4.033237 5.008725 22 O 3.844124 4.868698 5.786620 4.685969 5.270303 23 H 4.030421 4.811837 5.728014 4.414809 5.265331 6 7 8 9 10 6 O 0.000000 7 H 2.077397 0.000000 8 H 2.054833 1.768039 0.000000 9 C 2.284228 3.686265 2.821815 0.000000 10 C 2.762093 3.602813 3.293815 1.491908 0.000000 11 C 3.512300 3.576751 3.277872 2.483837 1.397043 12 C 4.553072 4.278197 4.401942 3.771359 2.420700 13 C 4.957039 4.914154 5.317212 4.291535 2.800583 14 C 4.464451 4.942390 5.333207 3.802310 2.419548 15 C 3.394769 4.346872 4.449977 2.532608 1.398159 16 H 3.483048 4.828081 4.914928 2.750436 2.149257 17 H 5.204525 5.760663 6.288460 4.675048 3.399039 18 H 5.943656 5.715494 6.262383 5.375108 3.884234 19 H 5.339255 4.719743 4.836433 4.629540 3.400092 20 H 3.680314 3.534643 2.835513 2.657208 2.140427 21 O 2.814818 3.885758 2.508832 1.224951 2.395823 22 O 2.712382 4.569067 3.869739 1.367302 2.382313 23 H 3.008015 4.920082 3.984058 1.880929 3.195307 11 12 13 14 15 11 C 0.000000 12 C 1.390571 0.000000 13 C 2.412615 1.392860 0.000000 14 C 2.779495 2.407985 1.393764 0.000000 15 C 2.408741 2.782293 2.414530 1.390202 0.000000 16 H 3.389399 3.863806 3.393696 2.145972 1.081513 17 H 3.863348 3.391557 2.151195 1.083872 2.145060 18 H 3.395432 2.152795 1.083653 2.153188 3.396555 19 H 2.146239 1.083888 2.150825 3.391985 3.866166 20 H 1.081976 2.153191 3.396632 3.861378 3.384780 21 O 2.847245 4.234103 5.048421 4.807026 3.647049 22 O 3.656520 4.796035 5.003658 4.162363 2.775670 23 H 4.347030 5.584364 5.909366 5.121563 3.735533 16 17 18 19 20 16 H 0.000000 17 H 2.468005 0.000000 18 H 4.288576 2.480615 0.000000 19 H 4.947679 4.289609 2.481033 0.000000 20 H 4.277039 4.945196 4.294335 2.479970 0.000000 21 O 3.961314 5.755052 6.110588 4.887303 2.525832 22 O 2.438019 4.798168 6.061065 5.755661 3.989547 23 H 3.383043 5.765264 6.977884 6.485012 4.484286 21 22 23 21 O 0.000000 22 O 2.255375 0.000000 23 H 2.283442 0.967994 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207723 -1.168336 -0.176547 2 6 0 -3.707718 -1.420405 -0.417663 3 1 0 -4.070645 -2.275801 0.165958 4 1 0 -4.292789 -0.539586 -0.133943 5 1 0 -3.901606 -1.624691 -1.475861 6 8 0 -1.703189 -0.102705 -0.878910 7 1 0 -1.679987 -2.125054 -0.404418 8 1 0 -2.079039 -1.023128 0.919394 9 6 0 -0.442367 1.232979 0.479021 10 6 0 0.784736 0.433652 0.194267 11 6 0 1.160617 -0.558928 1.102688 12 6 0 2.313618 -1.307770 0.894094 13 6 0 3.114718 -1.064233 -0.219004 14 6 0 2.754587 -0.063497 -1.119788 15 6 0 1.599403 0.682205 -0.914510 16 1 0 1.322907 1.455335 -1.618421 17 1 0 3.376962 0.136965 -1.984221 18 1 0 4.015253 -1.644893 -0.380783 19 1 0 2.590929 -2.078598 1.603839 20 1 0 0.538742 -0.735299 1.970349 21 8 0 -1.051286 1.179622 1.540565 22 8 0 -0.578520 2.308968 -0.353580 23 1 0 -1.375991 2.773663 -0.061841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3756094 0.6004658 0.5260297 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 685.3175716462 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.19D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000196 -0.000098 0.000030 Ang= 0.03 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10468272. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1647 883. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 201. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1863 869. Error on total polarization charges = 0.02241 SCF Done: E(RB3LYP) = -575.553852766 A.U. after 9 cycles NFock= 9 Conv=0.92D-08 -V/T= 2.0041 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014783 -0.000005710 0.000000145 2 6 0.000001545 0.000001763 -0.000002035 3 1 -0.000002586 -0.000002934 0.000002213 4 1 0.000003546 0.000000196 -0.000000844 5 1 -0.000000646 0.000004339 -0.000001388 6 8 0.000003846 0.000002388 0.000006369 7 1 0.000002010 0.000003221 0.000000003 8 1 0.000004441 -0.000004123 -0.000004295 9 6 0.000011110 -0.000002088 0.000004202 10 6 -0.000001006 -0.000002355 -0.000006796 11 6 -0.000002832 -0.000003532 0.000006320 12 6 -0.000003626 -0.000001152 0.000001886 13 6 -0.000004597 0.000001601 0.000001428 14 6 -0.000002060 0.000003189 -0.000000189 15 6 0.000002325 0.000001253 0.000002147 16 1 0.000003196 0.000004115 -0.000003189 17 1 -0.000002255 0.000006067 -0.000001301 18 1 -0.000006153 0.000002541 0.000002792 19 1 -0.000005612 -0.000003124 0.000005439 20 1 -0.000000747 -0.000005165 0.000001032 21 8 0.000005764 -0.000000908 -0.000005865 22 8 0.000001735 0.000002058 -0.000001302 23 1 0.000007386 -0.000001637 -0.000006772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014783 RMS 0.000004148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006904 RMS 0.000001977 Search for a saddle point. Step number 15 out of a maximum of 119 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00227 0.00213 0.00347 0.00473 0.00572 Eigenvalues --- 0.00723 0.01645 0.01724 0.01765 0.02024 Eigenvalues --- 0.02340 0.02420 0.02671 0.02851 0.02910 Eigenvalues --- 0.04374 0.04419 0.05000 0.06195 0.07236 Eigenvalues --- 0.08143 0.09754 0.09863 0.10477 0.10698 Eigenvalues --- 0.11177 0.11541 0.11657 0.11898 0.12335 Eigenvalues --- 0.12582 0.12725 0.13684 0.15863 0.16024 Eigenvalues --- 0.19377 0.19520 0.19592 0.20767 0.23032 Eigenvalues --- 0.23319 0.25984 0.27009 0.27037 0.28397 Eigenvalues --- 0.30893 0.32440 0.32494 0.33477 0.34011 Eigenvalues --- 0.35317 0.35461 0.35672 0.36203 0.36707 Eigenvalues --- 0.39007 0.40635 0.41261 0.45281 0.45656 Eigenvalues --- 0.49936 0.51599 0.71864 Eigenvectors required to have negative eigenvalues: R8 D24 D21 D20 D10 1 -0.89374 -0.17384 -0.16043 -0.15249 0.12517 D12 D11 A15 D18 D19 1 0.12426 0.11840 0.11455 0.11420 0.10625 RFO step: Lambda0=5.486721342D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025568 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91022 0.00000 0.00000 0.00000 0.00000 2.91022 R2 2.59343 -0.00001 0.00000 -0.00001 -0.00001 2.59342 R3 2.10918 -0.00000 0.00000 -0.00001 -0.00001 2.10916 R4 2.10323 0.00001 0.00000 0.00002 0.00002 2.10325 R5 2.07357 -0.00000 0.00000 -0.00000 -0.00000 2.07356 R6 2.06892 0.00000 0.00000 0.00000 0.00000 2.06893 R7 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 R8 4.31656 0.00000 0.00000 -0.00027 -0.00027 4.31630 R9 2.81930 0.00000 0.00000 0.00002 0.00002 2.81932 R10 2.31482 0.00000 0.00000 0.00001 0.00001 2.31483 R11 2.58383 0.00000 0.00000 0.00003 0.00003 2.58385 R12 2.64003 0.00000 0.00000 -0.00000 -0.00000 2.64003 R13 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R14 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R15 2.04464 0.00000 0.00000 0.00000 0.00000 2.04464 R16 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R17 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R18 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R19 2.04781 0.00000 0.00000 0.00000 0.00000 2.04781 R20 2.62710 0.00000 0.00000 0.00000 0.00000 2.62710 R21 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R22 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R23 1.82924 -0.00000 0.00000 -0.00000 -0.00000 1.82924 A1 1.98782 -0.00001 0.00000 -0.00002 -0.00002 1.98781 A2 1.86322 0.00000 0.00000 0.00000 0.00000 1.86322 A3 1.86308 0.00000 0.00000 -0.00000 -0.00000 1.86308 A4 1.96846 0.00000 0.00000 0.00002 0.00002 1.96848 A5 1.93921 0.00000 0.00000 0.00000 0.00000 1.93921 A6 1.83196 -0.00000 0.00000 -0.00001 -0.00001 1.83195 A7 1.94602 -0.00000 0.00000 -0.00000 -0.00000 1.94602 A8 1.92650 0.00000 0.00000 0.00002 0.00002 1.92652 A9 1.93296 -0.00000 0.00000 -0.00002 -0.00002 1.93294 A10 1.88872 0.00000 0.00000 0.00001 0.00001 1.88873 A11 1.88598 0.00000 0.00000 -0.00000 -0.00000 1.88597 A12 1.88168 -0.00000 0.00000 -0.00001 -0.00001 1.88166 A13 1.93127 -0.00001 0.00000 -0.00003 -0.00003 1.93124 A14 1.59804 -0.00000 0.00000 0.00003 0.00003 1.59807 A15 1.78782 0.00000 0.00000 0.00007 0.00007 1.78789 A16 1.61400 -0.00000 0.00000 0.00001 0.00001 1.61401 A17 2.15428 0.00000 0.00000 -0.00001 -0.00001 2.15427 A18 1.96850 -0.00000 0.00000 -0.00002 -0.00002 1.96848 A19 2.10887 -0.00000 0.00000 -0.00002 -0.00002 2.10885 A20 2.06900 0.00001 0.00000 0.00002 0.00002 2.06902 A21 2.13574 -0.00000 0.00000 -0.00001 -0.00001 2.13573 A22 2.07738 -0.00000 0.00000 -0.00001 -0.00001 2.07738 A23 2.10384 0.00000 0.00000 0.00000 0.00000 2.10384 A24 2.07444 0.00000 0.00000 0.00001 0.00001 2.07445 A25 2.10491 -0.00000 0.00000 -0.00001 -0.00001 2.10490 A26 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A27 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A28 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A29 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A30 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A31 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 A32 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09950 A33 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A34 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A35 2.10123 0.00000 0.00000 0.00001 0.00001 2.10124 A36 2.08779 -0.00000 0.00000 -0.00001 -0.00001 2.08778 A37 2.09414 -0.00000 0.00000 -0.00000 -0.00000 2.09414 A38 1.85073 -0.00000 0.00000 -0.00002 -0.00002 1.85071 D1 -3.13606 -0.00000 0.00000 -0.00024 -0.00024 -3.13631 D2 -1.03620 0.00000 0.00000 -0.00021 -0.00021 -1.03641 D3 1.04635 -0.00000 0.00000 -0.00023 -0.00023 1.04613 D4 0.96285 -0.00000 0.00000 -0.00026 -0.00026 0.96259 D5 3.06271 -0.00000 0.00000 -0.00023 -0.00023 3.06248 D6 -1.13792 -0.00000 0.00000 -0.00024 -0.00024 -1.13817 D7 -0.98930 -0.00000 0.00000 -0.00025 -0.00025 -0.98956 D8 1.11056 -0.00000 0.00000 -0.00022 -0.00022 1.11034 D9 -3.09007 -0.00000 0.00000 -0.00023 -0.00023 -3.09031 D10 2.32140 -0.00000 0.00000 -0.00025 -0.00025 2.32115 D11 -1.83467 -0.00000 0.00000 -0.00024 -0.00024 -1.83492 D12 0.21677 -0.00000 0.00000 -0.00024 -0.00024 0.21653 D13 1.54346 0.00000 0.00000 -0.00019 -0.00019 1.54327 D14 -0.63431 -0.00000 0.00000 -0.00021 -0.00021 -0.63452 D15 -2.76940 -0.00000 0.00000 -0.00021 -0.00021 -2.76960 D16 -1.69249 -0.00000 0.00000 0.00007 0.00007 -1.69243 D17 1.49913 -0.00000 0.00000 0.00004 0.00004 1.49917 D18 0.15804 0.00000 0.00000 0.00017 0.00017 0.15821 D19 -2.93352 0.00000 0.00000 0.00015 0.00015 -2.93338 D20 2.96155 0.00000 0.00000 0.00005 0.00005 2.96159 D21 -0.13002 -0.00000 0.00000 0.00002 0.00002 -0.12999 D22 1.56373 0.00000 0.00000 0.00016 0.00016 1.56388 D23 -3.10091 0.00000 0.00000 0.00019 0.00019 -3.10072 D24 -0.28753 -0.00000 0.00000 0.00007 0.00007 -0.28746 D25 -3.11568 0.00000 0.00000 0.00002 0.00002 -3.11567 D26 0.02691 -0.00000 0.00000 -0.00002 -0.00002 0.02689 D27 -0.02241 0.00000 0.00000 0.00004 0.00004 -0.02237 D28 3.12018 0.00000 0.00000 0.00000 0.00000 3.12019 D29 3.10955 -0.00000 0.00000 -0.00003 -0.00003 3.10952 D30 -0.03933 0.00000 0.00000 0.00001 0.00001 -0.03932 D31 0.01822 -0.00000 0.00000 -0.00006 -0.00006 0.01816 D32 -3.13066 -0.00000 0.00000 -0.00001 -0.00001 -3.13068 D33 0.01213 -0.00000 0.00000 -0.00000 -0.00000 0.01213 D34 -3.13571 -0.00000 0.00000 0.00000 0.00000 -3.13570 D35 -3.13049 0.00000 0.00000 0.00003 0.00003 -3.13045 D36 0.00486 0.00000 0.00000 0.00004 0.00004 0.00490 D37 0.00262 -0.00000 0.00000 -0.00002 -0.00002 0.00260 D38 3.13795 -0.00000 0.00000 -0.00002 -0.00002 3.13793 D39 -3.13271 -0.00000 0.00000 -0.00003 -0.00003 -3.13274 D40 0.00262 -0.00000 0.00000 -0.00003 -0.00003 0.00259 D41 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00678 D42 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D43 3.14107 0.00000 0.00000 0.00000 0.00000 3.14107 D44 -0.00190 -0.00000 0.00000 -0.00001 -0.00001 -0.00190 D45 -0.00375 0.00000 0.00000 0.00003 0.00003 -0.00372 D46 -3.13803 -0.00000 0.00000 -0.00001 -0.00001 -3.13804 D47 3.13921 0.00000 0.00000 0.00004 0.00004 3.13925 D48 0.00493 -0.00000 0.00000 0.00000 0.00000 0.00493 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000949 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-3.668187D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3724 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1161 -DE/DX = 0.0 ! ! R4 R(1,8) 1.113 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0973 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,5) 1.095 -DE/DX = 0.0 ! ! R8 R(6,9) 2.2842 -DE/DX = 0.0 ! ! R9 R(9,10) 1.4919 -DE/DX = 0.0 ! ! R10 R(9,21) 1.225 -DE/DX = 0.0 ! ! R11 R(9,22) 1.3673 -DE/DX = 0.0 ! ! R12 R(10,11) 1.397 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3982 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3906 -DE/DX = 0.0 ! ! R15 R(11,20) 1.082 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3929 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3938 -DE/DX = 0.0 ! ! R19 R(13,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(14,15) 1.3902 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0839 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0815 -DE/DX = 0.0 ! ! R23 R(22,23) 0.968 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.8939 -DE/DX = 0.0 ! ! A2 A(2,1,7) 106.7545 -DE/DX = 0.0 ! ! A3 A(2,1,8) 106.7467 -DE/DX = 0.0 ! ! A4 A(6,1,7) 112.7846 -DE/DX = 0.0 ! ! A5 A(6,1,8) 111.1085 -DE/DX = 0.0 ! ! A6 A(7,1,8) 104.9633 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4985 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.3802 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.7502 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2154 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0586 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8121 -DE/DX = 0.0 ! ! A13 A(1,6,9) 110.6536 -DE/DX = 0.0 ! ! A14 A(6,9,10) 91.561 -DE/DX = 0.0 ! ! A15 A(6,9,21) 102.4347 -DE/DX = 0.0 ! ! A16 A(6,9,22) 92.4756 -DE/DX = 0.0 ! ! A17 A(10,9,21) 123.4309 -DE/DX = 0.0 ! ! A18 A(10,9,22) 112.7868 -DE/DX = 0.0 ! ! A19 A(21,9,22) 120.8294 -DE/DX = 0.0 ! ! A20 A(9,10,11) 118.5451 -DE/DX = 0.0 ! ! A21 A(9,10,15) 122.3687 -DE/DX = 0.0 ! ! A22 A(11,10,15) 119.0253 -DE/DX = 0.0 ! ! A23 A(10,11,12) 120.541 -DE/DX = 0.0 ! ! A24 A(10,11,20) 118.8567 -DE/DX = 0.0 ! ! A25 A(12,11,20) 120.6022 -DE/DX = 0.0 ! ! A26 A(11,12,13) 120.1725 -DE/DX = 0.0 ! ! A27 A(11,12,19) 119.7943 -DE/DX = 0.0 ! ! A28 A(13,12,19) 120.0322 -DE/DX = 0.0 ! ! A29 A(12,13,14) 119.5654 -DE/DX = 0.0 ! ! A30 A(12,13,18) 120.2367 -DE/DX = 0.0 ! ! A31 A(14,13,18) 120.1969 -DE/DX = 0.0 ! ! A32 A(13,14,15) 120.2923 -DE/DX = 0.0 ! ! A33 A(13,14,17) 119.9917 -DE/DX = 0.0 ! ! A34 A(15,14,17) 119.7159 -DE/DX = 0.0 ! ! A35 A(10,15,14) 120.3919 -DE/DX = 0.0 ! ! A36 A(10,15,16) 119.6214 -DE/DX = 0.0 ! ! A37 A(14,15,16) 119.9855 -DE/DX = 0.0 ! ! A38 A(9,22,23) 106.039 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.6831 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.3698 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.9517 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 55.167 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 175.4803 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -65.1982 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -56.683 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 63.6303 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -177.0482 -DE/DX = 0.0 ! ! D10 D(2,1,6,9) 133.0063 -DE/DX = 0.0 ! ! D11 D(7,1,6,9) -105.1189 -DE/DX = 0.0 ! ! D12 D(8,1,6,9) 12.42 -DE/DX = 0.0 ! ! D13 D(1,6,9,10) 88.4338 -DE/DX = 0.0 ! ! D14 D(1,6,9,21) -36.3432 -DE/DX = 0.0 ! ! D15 D(1,6,9,22) -158.6747 -DE/DX = 0.0 ! ! D16 D(6,9,10,11) -96.9727 -DE/DX = 0.0 ! ! D17 D(6,9,10,15) 85.8938 -DE/DX = 0.0 ! ! D18 D(21,9,10,11) 9.055 -DE/DX = 0.0 ! ! D19 D(21,9,10,15) -168.0786 -DE/DX = 0.0 ! ! D20 D(22,9,10,11) 169.6842 -DE/DX = 0.0 ! ! D21 D(22,9,10,15) -7.4493 -DE/DX = 0.0 ! ! D22 D(6,9,22,23) 89.5949 -DE/DX = 0.0 ! ! D23 D(10,9,22,23) -177.6689 -DE/DX = 0.0 ! ! D24 D(21,9,22,23) -16.4742 -DE/DX = 0.0 ! ! D25 D(9,10,11,12) -178.5154 -DE/DX = 0.0 ! ! D26 D(9,10,11,20) 1.542 -DE/DX = 0.0 ! ! D27 D(15,10,11,12) -1.2842 -DE/DX = 0.0 ! ! D28 D(15,10,11,20) 178.7732 -DE/DX = 0.0 ! ! D29 D(9,10,15,14) 178.1641 -DE/DX = 0.0 ! ! D30 D(9,10,15,16) -2.2535 -DE/DX = 0.0 ! ! D31 D(11,10,15,14) 1.0438 -DE/DX = 0.0 ! ! D32 D(11,10,15,16) -179.3738 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 0.6948 -DE/DX = 0.0 ! ! D34 D(10,11,12,19) -179.6629 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.3636 -DE/DX = 0.0 ! ! D36 D(20,11,12,19) 0.2787 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.1503 -DE/DX = 0.0 ! ! D38 D(11,12,13,18) 179.7915 -DE/DX = 0.0 ! ! D39 D(19,12,13,14) -179.4912 -DE/DX = 0.0 ! ! D40 D(19,12,13,18) 0.15 -DE/DX = 0.0 ! ! D41 D(12,13,14,15) -0.3887 -DE/DX = 0.0 ! ! D42 D(12,13,14,17) 179.5325 -DE/DX = 0.0 ! ! D43 D(18,13,14,15) 179.97 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) -0.1088 -DE/DX = 0.0 ! ! D45 D(13,14,15,10) -0.215 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) -179.7959 -DE/DX = 0.0 ! ! D47 D(17,14,15,10) 179.8635 -DE/DX = 0.0 ! ! D48 D(17,14,15,16) 0.2827 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470258 -0.500954 0.137006 2 6 0 0.231737 0.186776 1.322708 3 1 0 1.112200 -0.379234 1.652022 4 1 0 0.557613 1.193344 1.041151 5 1 0 -0.449297 0.281319 2.174977 6 8 0 -1.576500 0.170732 -0.319621 7 1 0 -0.700885 -1.543946 0.460609 8 1 0 0.291748 -0.611279 -0.666677 9 6 0 -1.533958 0.338572 -2.597277 10 6 0 -2.236363 -0.969039 -2.747513 11 6 0 -1.471973 -2.114002 -2.985201 12 6 0 -2.085718 -3.349151 -3.162434 13 6 0 -3.473956 -3.453759 -3.118722 14 6 0 -4.243060 -2.312282 -2.899432 15 6 0 -3.629944 -1.077956 -2.717246 16 1 0 -4.231430 -0.195957 -2.544145 17 1 0 -5.324167 -2.384498 -2.871654 18 1 0 -3.953474 -4.415210 -3.260060 19 1 0 -1.480635 -4.230576 -3.340705 20 1 0 -0.394677 -2.023052 -3.028000 21 8 0 -0.341060 0.494282 -2.828048 22 8 0 -2.391859 1.403237 -2.594075 23 1 0 -1.836836 2.193752 -2.530450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540020 0.000000 3 H 2.194144 1.097283 0.000000 4 H 2.178220 1.094828 1.775875 0.000000 5 H 2.183052 1.095038 1.774285 1.769525 0.000000 6 O 1.372384 2.442790 3.379193 2.729812 2.739678 7 H 1.116128 2.146718 2.462377 3.068160 2.516733 8 H 1.112983 2.144329 2.470496 2.498804 3.069344 9 C 3.051649 4.301977 5.057069 4.282927 4.894300 10 C 3.414481 4.898380 5.560275 5.180365 5.384042 11 C 3.654248 5.172455 5.584909 5.591893 5.780213 12 C 4.648466 6.163593 6.498160 6.729902 6.659290 13 C 5.323628 6.834614 7.296954 7.426550 7.150007 14 C 5.170580 6.640450 7.289117 7.131905 6.846096 15 C 4.296894 5.730040 6.485881 6.067948 5.991493 16 H 4.629039 5.917677 6.796749 6.141615 6.066501 17 H 6.013335 7.421064 8.118593 7.918733 7.505959 18 H 6.244538 7.726321 8.128882 8.384880 7.992263 19 H 5.198597 6.647755 6.817841 7.264573 7.200250 20 H 3.512799 4.919797 5.184152 5.273524 5.690701 21 O 3.130292 4.201361 4.790201 4.033237 5.008725 22 O 3.844124 4.868698 5.786620 4.685969 5.270303 23 H 4.030421 4.811837 5.728014 4.414809 5.265331 6 7 8 9 10 6 O 0.000000 7 H 2.077397 0.000000 8 H 2.054833 1.768039 0.000000 9 C 2.284228 3.686265 2.821815 0.000000 10 C 2.762093 3.602813 3.293815 1.491908 0.000000 11 C 3.512300 3.576751 3.277872 2.483837 1.397043 12 C 4.553072 4.278197 4.401942 3.771359 2.420700 13 C 4.957039 4.914154 5.317212 4.291535 2.800583 14 C 4.464451 4.942390 5.333207 3.802310 2.419548 15 C 3.394769 4.346872 4.449977 2.532608 1.398159 16 H 3.483048 4.828081 4.914928 2.750436 2.149257 17 H 5.204525 5.760663 6.288460 4.675048 3.399039 18 H 5.943656 5.715494 6.262383 5.375108 3.884234 19 H 5.339255 4.719743 4.836433 4.629540 3.400092 20 H 3.680314 3.534643 2.835513 2.657208 2.140427 21 O 2.814818 3.885758 2.508832 1.224951 2.395823 22 O 2.712382 4.569067 3.869739 1.367302 2.382313 23 H 3.008015 4.920082 3.984058 1.880929 3.195307 11 12 13 14 15 11 C 0.000000 12 C 1.390571 0.000000 13 C 2.412615 1.392860 0.000000 14 C 2.779495 2.407985 1.393764 0.000000 15 C 2.408741 2.782293 2.414530 1.390202 0.000000 16 H 3.389399 3.863806 3.393696 2.145972 1.081513 17 H 3.863348 3.391557 2.151195 1.083872 2.145060 18 H 3.395432 2.152795 1.083653 2.153188 3.396555 19 H 2.146239 1.083888 2.150825 3.391985 3.866166 20 H 1.081976 2.153191 3.396632 3.861378 3.384780 21 O 2.847245 4.234103 5.048421 4.807026 3.647049 22 O 3.656520 4.796035 5.003658 4.162363 2.775670 23 H 4.347030 5.584364 5.909366 5.121563 3.735533 16 17 18 19 20 16 H 0.000000 17 H 2.468005 0.000000 18 H 4.288576 2.480615 0.000000 19 H 4.947679 4.289609 2.481033 0.000000 20 H 4.277039 4.945196 4.294335 2.479970 0.000000 21 O 3.961314 5.755052 6.110588 4.887303 2.525832 22 O 2.438019 4.798168 6.061065 5.755661 3.989547 23 H 3.383043 5.765264 6.977884 6.485012 4.484286 21 22 23 21 O 0.000000 22 O 2.255375 0.000000 23 H 2.283442 0.967994 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207723 -1.168336 -0.176547 2 6 0 -3.707718 -1.420405 -0.417663 3 1 0 -4.070645 -2.275801 0.165958 4 1 0 -4.292789 -0.539586 -0.133943 5 1 0 -3.901606 -1.624691 -1.475861 6 8 0 -1.703189 -0.102705 -0.878910 7 1 0 -1.679987 -2.125054 -0.404418 8 1 0 -2.079039 -1.023128 0.919394 9 6 0 -0.442367 1.232979 0.479021 10 6 0 0.784736 0.433652 0.194267 11 6 0 1.160617 -0.558928 1.102688 12 6 0 2.313618 -1.307770 0.894094 13 6 0 3.114718 -1.064233 -0.219004 14 6 0 2.754587 -0.063497 -1.119788 15 6 0 1.599403 0.682205 -0.914510 16 1 0 1.322907 1.455335 -1.618421 17 1 0 3.376962 0.136965 -1.984221 18 1 0 4.015253 -1.644893 -0.380783 19 1 0 2.590929 -2.078598 1.603839 20 1 0 0.538742 -0.735299 1.970349 21 8 0 -1.051286 1.179622 1.540565 22 8 0 -0.578520 2.308968 -0.353580 23 1 0 -1.375991 2.773663 -0.061841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3756094 0.6004658 0.5260297 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14675 -19.08749 -19.00940 -10.29368 -10.18312 Alpha occ. eigenvalues -- -10.17536 -10.17474 -10.17448 -10.17371 -10.17246 Alpha occ. eigenvalues -- -10.16641 -10.13514 -1.08392 -0.99371 -0.89417 Alpha occ. eigenvalues -- -0.86115 -0.76338 -0.74990 -0.69826 -0.65083 Alpha occ. eigenvalues -- -0.60964 -0.57910 -0.55437 -0.52642 -0.48581 Alpha occ. eigenvalues -- -0.46537 -0.45092 -0.44421 -0.43788 -0.42435 Alpha occ. eigenvalues -- -0.41963 -0.39320 -0.39217 -0.37005 -0.35844 Alpha occ. eigenvalues -- -0.35466 -0.34508 -0.33521 -0.31658 -0.30295 Alpha occ. eigenvalues -- -0.26889 -0.26058 -0.25803 -0.18586 -0.18257 Alpha virt. eigenvalues -- -0.03737 -0.01483 0.00345 0.01686 0.02192 Alpha virt. eigenvalues -- 0.02792 0.03785 0.04173 0.04792 0.04845 Alpha virt. eigenvalues -- 0.05421 0.06084 0.06846 0.07340 0.07533 Alpha virt. eigenvalues -- 0.07784 0.08502 0.10009 0.11129 0.11367 Alpha virt. eigenvalues -- 0.11829 0.12739 0.13101 0.13851 0.14360 Alpha virt. eigenvalues -- 0.14785 0.15202 0.16060 0.16503 0.16860 Alpha virt. eigenvalues -- 0.17618 0.18133 0.18644 0.18960 0.19018 Alpha virt. eigenvalues -- 0.20537 0.20591 0.20691 0.21235 0.21827 Alpha virt. eigenvalues -- 0.22270 0.22712 0.22895 0.23402 0.23976 Alpha virt. eigenvalues -- 0.24190 0.24648 0.25473 0.26161 0.26628 Alpha virt. eigenvalues -- 0.26658 0.27040 0.28308 0.28600 0.28717 Alpha virt. eigenvalues -- 0.29893 0.30962 0.31411 0.32292 0.33020 Alpha virt. eigenvalues -- 0.33115 0.33856 0.34860 0.36264 0.36689 Alpha virt. eigenvalues -- 0.37796 0.38235 0.40720 0.41655 0.43209 Alpha virt. eigenvalues -- 0.43614 0.44930 0.46682 0.48275 0.49185 Alpha virt. eigenvalues -- 0.49909 0.50501 0.51149 0.52116 0.52528 Alpha virt. eigenvalues -- 0.52820 0.54141 0.54592 0.55668 0.56040 Alpha virt. eigenvalues -- 0.56697 0.58942 0.59630 0.60866 0.61710 Alpha virt. eigenvalues -- 0.61912 0.62830 0.63930 0.64093 0.65057 Alpha virt. eigenvalues -- 0.65314 0.65758 0.66953 0.68177 0.68541 Alpha virt. eigenvalues -- 0.69977 0.70810 0.71379 0.71976 0.72592 Alpha virt. eigenvalues -- 0.73639 0.74891 0.75158 0.76732 0.77053 Alpha virt. eigenvalues -- 0.78255 0.78412 0.79055 0.81017 0.81338 Alpha virt. eigenvalues -- 0.81572 0.82620 0.83779 0.84164 0.84874 Alpha virt. eigenvalues -- 0.86146 0.87748 0.90677 0.91479 0.93908 Alpha virt. eigenvalues -- 0.95600 0.96065 0.98147 0.99769 1.01652 Alpha virt. eigenvalues -- 1.02714 1.05048 1.05372 1.06679 1.08091 Alpha virt. eigenvalues -- 1.09765 1.11801 1.13355 1.14872 1.15483 Alpha virt. eigenvalues -- 1.17601 1.18898 1.20300 1.20854 1.22645 Alpha virt. eigenvalues -- 1.22879 1.23838 1.24995 1.26266 1.27666 Alpha virt. eigenvalues -- 1.28314 1.29875 1.30047 1.30944 1.33054 Alpha virt. eigenvalues -- 1.33380 1.35042 1.36208 1.36788 1.37729 Alpha virt. eigenvalues -- 1.40382 1.40953 1.42729 1.47969 1.48836 Alpha virt. eigenvalues -- 1.49999 1.51012 1.51801 1.52593 1.56007 Alpha virt. eigenvalues -- 1.56775 1.58130 1.58762 1.62258 1.62792 Alpha virt. eigenvalues -- 1.64528 1.65499 1.67824 1.70109 1.72422 Alpha virt. eigenvalues -- 1.73523 1.74650 1.76388 1.78819 1.79013 Alpha virt. eigenvalues -- 1.81657 1.83828 1.84591 1.89606 1.92401 Alpha virt. eigenvalues -- 1.93445 1.94342 1.97014 1.99383 2.01652 Alpha virt. eigenvalues -- 2.04778 2.06984 2.12101 2.15866 2.16878 Alpha virt. eigenvalues -- 2.19130 2.21385 2.21700 2.24504 2.25006 Alpha virt. eigenvalues -- 2.26316 2.31217 2.34890 2.35029 2.35207 Alpha virt. eigenvalues -- 2.37236 2.40123 2.42907 2.45000 2.49521 Alpha virt. eigenvalues -- 2.53256 2.54157 2.57339 2.61402 2.61970 Alpha virt. eigenvalues -- 2.66640 2.66924 2.67256 2.69631 2.70410 Alpha virt. eigenvalues -- 2.71106 2.72372 2.75640 2.76416 2.77818 Alpha virt. eigenvalues -- 2.79044 2.82045 2.83676 2.84054 2.84754 Alpha virt. eigenvalues -- 2.86684 2.88608 2.90190 2.94276 2.98669 Alpha virt. eigenvalues -- 3.00348 3.01226 3.09853 3.12784 3.13275 Alpha virt. eigenvalues -- 3.14378 3.17095 3.18015 3.19500 3.22061 Alpha virt. eigenvalues -- 3.26365 3.28197 3.29274 3.29654 3.30190 Alpha virt. eigenvalues -- 3.31488 3.32065 3.33266 3.36286 3.38759 Alpha virt. eigenvalues -- 3.40842 3.42229 3.42916 3.43587 3.45574 Alpha virt. eigenvalues -- 3.47665 3.48223 3.49068 3.50837 3.51528 Alpha virt. eigenvalues -- 3.54294 3.57114 3.57767 3.58568 3.59914 Alpha virt. eigenvalues -- 3.60744 3.61746 3.63823 3.64263 3.65943 Alpha virt. eigenvalues -- 3.66810 3.69191 3.73090 3.75966 3.76367 Alpha virt. eigenvalues -- 3.78265 3.82481 3.86347 3.89773 3.90560 Alpha virt. eigenvalues -- 3.93127 3.94434 3.95063 3.97930 4.00945 Alpha virt. eigenvalues -- 4.03242 4.10611 4.12778 4.18214 4.21006 Alpha virt. eigenvalues -- 4.24487 4.26129 4.44894 4.53942 4.56356 Alpha virt. eigenvalues -- 4.65380 4.83089 4.87342 5.04416 5.14797 Alpha virt. eigenvalues -- 5.22153 5.28876 5.31298 5.34324 5.54387 Alpha virt. eigenvalues -- 5.80158 5.84716 6.13898 6.80584 6.86141 Alpha virt. eigenvalues -- 6.90002 6.96954 7.00645 7.01817 7.07745 Alpha virt. eigenvalues -- 7.14673 7.16446 7.21511 7.24353 7.30239 Alpha virt. eigenvalues -- 7.34906 7.40369 7.41085 23.69971 23.95087 Alpha virt. eigenvalues -- 23.96559 24.00944 24.06715 24.07045 24.13501 Alpha virt. eigenvalues -- 24.14480 24.19154 49.99650 50.06534 50.10040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228577 -0.003215 -0.063337 -0.080617 -0.030683 0.044754 2 C -0.003215 5.303176 0.429983 0.439863 0.416585 -0.009139 3 H -0.063337 0.429983 0.601929 -0.034642 -0.035874 0.009257 4 H -0.080617 0.439863 -0.034642 0.608410 -0.039933 0.003677 5 H -0.030683 0.416585 -0.035874 -0.039933 0.606827 -0.006402 6 O 0.044754 -0.009139 0.009257 0.003677 -0.006402 8.889587 7 H 0.274089 0.030329 -0.001727 0.012147 -0.015430 -0.068250 8 H 0.509827 -0.069092 -0.002839 -0.015336 0.010348 -0.094209 9 C -0.411408 0.137062 -0.000083 0.011561 -0.005387 0.232782 10 C 0.178825 -0.050460 0.000233 -0.003255 0.000919 -0.034779 11 C 0.002923 -0.010294 0.001350 -0.000504 -0.000710 0.024820 12 C 0.112046 -0.030595 0.000222 -0.000753 0.000522 -0.036424 13 C -0.015373 0.004314 0.000050 0.000095 -0.000148 0.004969 14 C 0.057688 -0.017942 -0.000174 -0.000307 0.000680 0.053999 15 C -0.104561 0.041297 -0.000376 0.001361 -0.000605 -0.106798 16 H -0.000812 -0.000152 -0.000000 0.000000 0.000000 -0.000019 17 H -0.000134 0.000002 0.000000 0.000000 -0.000000 -0.000110 18 H -0.000101 -0.000017 -0.000000 -0.000000 0.000000 0.000011 19 H -0.000282 -0.000047 0.000000 -0.000000 -0.000000 -0.000043 20 H -0.001958 -0.000588 -0.000007 -0.000006 0.000005 0.000488 21 O 0.041078 -0.021776 0.000123 -0.000343 -0.000046 -0.052512 22 O 0.026070 -0.008443 -0.000006 -0.000591 0.000244 -0.074711 23 H -0.001188 -0.000210 0.000007 -0.000079 -0.000001 -0.003964 7 8 9 10 11 12 1 C 0.274089 0.509827 -0.411408 0.178825 0.002923 0.112046 2 C 0.030329 -0.069092 0.137062 -0.050460 -0.010294 -0.030595 3 H -0.001727 -0.002839 -0.000083 0.000233 0.001350 0.000222 4 H 0.012147 -0.015336 0.011561 -0.003255 -0.000504 -0.000753 5 H -0.015430 0.010348 -0.005387 0.000919 -0.000710 0.000522 6 O -0.068250 -0.094209 0.232782 -0.034779 0.024820 -0.036424 7 H 0.802030 -0.092092 0.076315 -0.049793 0.037392 -0.039339 8 H -0.092092 0.732465 -0.099119 0.009254 0.003018 0.044827 9 C 0.076315 -0.099119 7.550912 -2.281897 -0.077737 -0.897339 10 C -0.049793 0.009254 -2.281897 9.117398 -0.378506 0.962161 11 C 0.037392 0.003018 -0.077737 -0.378506 8.996730 -1.114040 12 C -0.039339 0.044827 -0.897339 0.962161 -1.114040 7.402082 13 C 0.007730 -0.002858 0.215543 -0.827029 0.338106 -0.100572 14 C -0.023366 0.010434 -1.005738 1.633900 -0.581169 1.136741 15 C 0.026522 -0.015382 2.048051 -3.064789 -1.457033 -1.627267 16 H 0.000021 -0.000031 -0.005073 -0.116209 0.016089 -0.012517 17 H 0.000008 -0.000002 0.004797 0.010159 -0.007824 0.020920 18 H -0.000005 0.000001 -0.000259 -0.005118 0.026959 -0.077339 19 H 0.000053 -0.000012 0.002753 0.021193 -0.070044 0.451043 20 H -0.000588 0.000688 -0.008426 -0.139580 0.525774 -0.071396 21 O -0.001832 0.008094 0.200994 0.008590 -0.021016 0.087844 22 O -0.003118 0.006364 0.021102 0.234505 0.053007 0.001753 23 H 0.000006 -0.000039 0.089664 -0.081590 0.021482 0.004912 13 14 15 16 17 18 1 C -0.015373 0.057688 -0.104561 -0.000812 -0.000134 -0.000101 2 C 0.004314 -0.017942 0.041297 -0.000152 0.000002 -0.000017 3 H 0.000050 -0.000174 -0.000376 -0.000000 0.000000 -0.000000 4 H 0.000095 -0.000307 0.001361 0.000000 0.000000 -0.000000 5 H -0.000148 0.000680 -0.000605 0.000000 -0.000000 0.000000 6 O 0.004969 0.053999 -0.106798 -0.000019 -0.000110 0.000011 7 H 0.007730 -0.023366 0.026522 0.000021 0.000008 -0.000005 8 H -0.002858 0.010434 -0.015382 -0.000031 -0.000002 0.000001 9 C 0.215543 -1.005738 2.048051 -0.005073 0.004797 -0.000259 10 C -0.827029 1.633900 -3.064789 -0.116209 0.010159 -0.005118 11 C 0.338106 -0.581169 -1.457033 0.016089 -0.007824 0.026959 12 C -0.100572 1.136741 -1.627267 -0.012517 0.020920 -0.077339 13 C 5.545997 -0.104619 0.672515 0.034406 -0.079201 0.453632 14 C -0.104619 7.893253 -3.189821 -0.082858 0.429336 -0.073591 15 C 0.672515 -3.189821 12.784971 0.502934 -0.037577 0.018406 16 H 0.034406 -0.082858 0.502934 0.553329 -0.005531 -0.000358 17 H -0.079201 0.429336 -0.037577 -0.005531 0.567461 -0.005199 18 H 0.453632 -0.073591 0.018406 -0.000358 -0.005199 0.565305 19 H -0.081172 0.022777 -0.004135 0.000090 -0.000366 -0.005265 20 H 0.041975 -0.016752 0.010237 -0.000369 0.000089 -0.000371 21 O -0.004660 0.024589 -0.060103 0.000087 0.000004 0.000001 22 O -0.000618 0.067772 -0.205513 0.005236 0.000063 -0.000010 23 H -0.000079 -0.015390 -0.007764 -0.000442 -0.000002 -0.000000 19 20 21 22 23 1 C -0.000282 -0.001958 0.041078 0.026070 -0.001188 2 C -0.000047 -0.000588 -0.021776 -0.008443 -0.000210 3 H 0.000000 -0.000007 0.000123 -0.000006 0.000007 4 H -0.000000 -0.000006 -0.000343 -0.000591 -0.000079 5 H -0.000000 0.000005 -0.000046 0.000244 -0.000001 6 O -0.000043 0.000488 -0.052512 -0.074711 -0.003964 7 H 0.000053 -0.000588 -0.001832 -0.003118 0.000006 8 H -0.000012 0.000688 0.008094 0.006364 -0.000039 9 C 0.002753 -0.008426 0.200994 0.021102 0.089664 10 C 0.021193 -0.139580 0.008590 0.234505 -0.081590 11 C -0.070044 0.525774 -0.021016 0.053007 0.021482 12 C 0.451043 -0.071396 0.087844 0.001753 0.004912 13 C -0.081172 0.041975 -0.004660 -0.000618 -0.000079 14 C 0.022777 -0.016752 0.024589 0.067772 -0.015390 15 C -0.004135 0.010237 -0.060103 -0.205513 -0.007764 16 H 0.000090 -0.000369 0.000087 0.005236 -0.000442 17 H -0.000366 0.000089 0.000004 0.000063 -0.000002 18 H -0.005265 -0.000371 0.000001 -0.000010 -0.000000 19 H 0.566361 -0.005476 0.000058 0.000040 -0.000001 20 H -0.005476 0.547089 0.004310 0.000397 -0.000112 21 O 0.000058 0.004310 8.451788 -0.064554 0.009698 22 O 0.000040 0.000397 -0.064554 8.145780 0.245764 23 H -0.000001 -0.000112 0.009698 0.245764 0.436555 Mulliken charges: 1 1 C 0.237790 2 C -0.580641 3 H 0.095912 4 H 0.099251 5 H 0.099090 6 O -0.776985 7 H 0.028899 8 H 0.055689 9 C 0.200932 10 C 0.855867 11 C -0.328774 12 C -0.217492 13 C -0.103004 14 C -0.219441 15 C -0.224570 16 H 0.112179 17 H 0.103104 18 H 0.103319 19 H 0.102474 20 H 0.114577 21 O -0.610415 22 O -0.450533 23 H 0.302773 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322378 2 C -0.286387 6 O -0.776985 9 C 0.200932 10 C 0.855867 11 C -0.214197 12 C -0.115018 13 C 0.000315 14 C -0.116337 15 C -0.112392 21 O -0.610415 22 O -0.147760 Electronic spatial extent (au): = 2376.4119 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.5895 Y= -0.8629 Z= 1.0741 Tot= 7.7136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.9749 YY= -76.1220 ZZ= -84.5776 XY= -5.8567 XZ= -5.0239 YZ= -5.2211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0834 YY= 6.7695 ZZ= -1.6861 XY= -5.8567 XZ= -5.0239 YZ= -5.2211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.1843 YYY= 26.2234 ZZZ= -2.8321 XYY= -2.9590 XXY= 5.4372 XXZ= 0.1831 XZZ= 20.0924 YZZ= -3.9193 YYZ= 2.4221 XYZ= -0.3929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2288.2967 YYYY= -715.4691 ZZZZ= -451.8532 XXXY= -115.0527 XXXZ= -70.7933 YYYX= -77.0207 YYYZ= -8.3766 ZZZX= -12.3134 ZZZY= -25.7798 XXYY= -467.5103 XXZZ= -449.7583 YYZZ= -201.4862 XXYZ= -16.5041 YYXZ= 8.4275 ZZXY= 3.4864 N-N= 6.853175716462D+02 E-N=-2.731391120277D+03 KE= 5.731895373259D+02 B after Tr= 0.137064 -0.128294 -0.151411 Rot= 0.999289 0.024217 -0.000168 0.028896 Ang= 4.32 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 C,6,B8,1,A7,2,D6,0 C,9,B9,6,A8,1,D7,0 C,10,B10,9,A9,6,D8,0 C,11,B11,10,A10,9,D9,0 C,12,B12,11,A11,10,D10,0 C,13,B13,12,A12,11,D11,0 C,10,B14,11,A13,12,D12,0 H,15,B15,10,A14,11,D13,0 H,14,B16,15,A15,10,D14,0 H,13,B17,12,A16,11,D15,0 H,12,B18,13,A17,14,D16,0 H,11,B19,12,A18,13,D17,0 O,9,B20,10,A19,11,D18,0 O,9,B21,10,A20,11,D19,0 H,22,B22,9,A21,10,D20,0 Variables: B1=1.54001968 B2=1.09728338 B3=1.09482787 B4=1.09503792 B5=1.37238446 B6=1.11612771 B7=1.11298282 B8=2.28422766 B9=1.49190823 B10=1.39704272 B11=1.39057123 B12=1.39285986 B13=1.39376398 B14=1.39815887 B15=1.08151292 B16=1.08387212 B17=1.08365279 B18=1.08388842 B19=1.08197558 B20=1.22495143 B21=1.36730176 B22=0.9679943 A1=111.49854637 A2=110.38023664 A3=110.75016429 A4=113.89393463 A5=106.75453727 A6=106.74665641 A7=110.65364614 A8=91.56100679 A9=118.54511281 A10=120.54102264 A11=120.17253384 A12=119.56539518 A13=119.02531868 A14=119.62137549 A15=119.71588462 A16=120.23672026 A17=120.03223156 A18=120.60223288 A19=123.43091346 A20=112.78677796 A21=106.03899028 D1=120.31329881 D2=-120.36519342 D3=-179.68314569 D4=55.16699273 D5=-56.68298697 D6=133.00633134 D7=88.4338085 D8=-96.97268788 D9=-178.51544241 D10=0.69478984 D11=0.15033389 D12=-1.28420915 D13=-179.37378648 D14=179.86351814 D15=179.79146736 D16=-179.49116641 D17=-179.36363617 D18=9.05495461 D19=169.68417172 D20=-177.66888903 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\FTS\RB3LYP\6-311+G(2d,p)\C9H11O3(1-)\BESSELMAN\2 9-Dec-2020\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,calcFC) SCRF= (PCM,Solvent=Water) Geom=Connectivity FREQ\\C9H11O3(-1) ethy benzoate saponification TS1\\-1,1\C,-0.4702582651,-0.5009535834,0.1370056019\C, 0.2317371006,0.186776422,1.3227081598\H,1.1122003777,-0.3792336074,1.6 520224101\H,0.5576131989,1.1933440089,1.0411508432\H,-0.4492974224,0.2 813191934,2.1749767092\O,-1.5764996388,0.17073166,-0.3196212176\H,-0.7 00884985,-1.5439460783,0.4606087998\H,0.2917482266,-0.6112787921,-0.66 66766856\C,-1.5339581647,0.3385724677,-2.5972769654\C,-2.2363630033,-0 .9690385867,-2.7475132095\C,-1.4719729616,-2.1140017752,-2.985201056\C ,-2.0857175777,-3.349151314,-3.1624339987\C,-3.4739557166,-3.453758634 9,-3.1187216178\C,-4.2430598571,-2.3122819259,-2.8994323864\C,-3.62994 43978,-1.0779560378,-2.717245702\H,-4.2314298647,-0.1959574007,-2.5441 450354\H,-5.3241666841,-2.3844981124,-2.8716542417\H,-3.9534741394,-4. 4152100514,-3.2600603113\H,-1.4806351556,-4.230575614,-3.3407050356\H, -0.3946765657,-2.0230520595,-3.0280003566\O,-0.3410603401,0.4942822693 ,-2.8280479198\O,-2.3918587069,1.4032369755,-2.5940745656\H,-1.8368357 628,2.1937522849,-2.5304503023\\Version=ES64L-G16RevC.01\State=1-A\HF= -575.5538528\RMSD=9.207e-09\RMSF=4.148e-06\Dipole=-1.2300891,-2.040946 7,-1.8791327\Quadrupole=1.9966385,6.334602,-8.3312405,-1.9922548,-0.31 78128,-2.7822555\PG=C01 [X(C9H11O3)]\\@ The archive entry for this job was punched. FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 11 hours 37 minutes 20.9 seconds. Elapsed time: 0 days 0 hours 58 minutes 23.4 seconds. File lengths (MBytes): RWF= 360 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 12:59:03 2020. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" -------------------------------------------- C9H11O3(-1) ethy benzoate saponification TS1 -------------------------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.4702582651,-0.5009535834,0.1370056019 C,0,0.2317371006,0.186776422,1.3227081598 H,0,1.1122003777,-0.3792336074,1.6520224101 H,0,0.5576131989,1.1933440089,1.0411508432 H,0,-0.4492974224,0.2813191934,2.1749767092 O,0,-1.5764996388,0.17073166,-0.3196212176 H,0,-0.700884985,-1.5439460783,0.4606087998 H,0,0.2917482266,-0.6112787921,-0.6666766856 C,0,-1.5339581647,0.3385724677,-2.5972769654 C,0,-2.2363630033,-0.9690385867,-2.7475132095 C,0,-1.4719729616,-2.1140017752,-2.985201056 C,0,-2.0857175777,-3.349151314,-3.1624339987 C,0,-3.4739557166,-3.4537586349,-3.1187216178 C,0,-4.2430598571,-2.3122819259,-2.8994323864 C,0,-3.6299443978,-1.0779560378,-2.717245702 H,0,-4.2314298647,-0.1959574007,-2.5441450354 H,0,-5.3241666841,-2.3844981124,-2.8716542417 H,0,-3.9534741394,-4.4152100514,-3.2600603113 H,0,-1.4806351556,-4.230575614,-3.3407050356 H,0,-0.3946765657,-2.0230520595,-3.0280003566 O,0,-0.3410603401,0.4942822693,-2.8280479198 O,0,-2.3918587069,1.4032369755,-2.5940745656 H,0,-1.8368357628,2.1937522849,-2.5304503023 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3724 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1161 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.113 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0973 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.095 calculate D2E/DX2 analytically ! ! R8 R(6,9) 2.2842 calculate D2E/DX2 analytically ! ! R9 R(9,10) 1.4919 calculate D2E/DX2 analytically ! ! R10 R(9,21) 1.225 calculate D2E/DX2 analytically ! ! R11 R(9,22) 1.3673 calculate D2E/DX2 analytically ! ! R12 R(10,11) 1.397 calculate D2E/DX2 analytically ! ! R13 R(10,15) 1.3982 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.3906 calculate D2E/DX2 analytically ! ! R15 R(11,20) 1.082 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3929 calculate D2E/DX2 analytically ! ! R17 R(12,19) 1.0839 calculate D2E/DX2 analytically ! ! R18 R(13,14) 1.3938 calculate D2E/DX2 analytically ! ! R19 R(13,18) 1.0837 calculate D2E/DX2 analytically ! ! R20 R(14,15) 1.3902 calculate D2E/DX2 analytically ! ! R21 R(14,17) 1.0839 calculate D2E/DX2 analytically ! ! R22 R(15,16) 1.0815 calculate D2E/DX2 analytically ! ! R23 R(22,23) 0.968 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 113.8939 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 106.7545 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 106.7467 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 112.7846 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 111.1085 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 104.9633 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.4985 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.3802 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.7502 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.2154 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.0586 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 107.8121 calculate D2E/DX2 analytically ! ! A13 A(1,6,9) 110.6536 calculate D2E/DX2 analytically ! ! A14 A(6,9,10) 91.561 calculate D2E/DX2 analytically ! ! A15 A(6,9,21) 102.4347 calculate D2E/DX2 analytically ! ! A16 A(6,9,22) 92.4756 calculate D2E/DX2 analytically ! ! A17 A(10,9,21) 123.4309 calculate D2E/DX2 analytically ! ! A18 A(10,9,22) 112.7868 calculate D2E/DX2 analytically ! ! A19 A(21,9,22) 120.8294 calculate D2E/DX2 analytically ! ! A20 A(9,10,11) 118.5451 calculate D2E/DX2 analytically ! ! A21 A(9,10,15) 122.3687 calculate D2E/DX2 analytically ! ! A22 A(11,10,15) 119.0253 calculate D2E/DX2 analytically ! ! A23 A(10,11,12) 120.541 calculate D2E/DX2 analytically ! ! A24 A(10,11,20) 118.8567 calculate D2E/DX2 analytically ! ! A25 A(12,11,20) 120.6022 calculate D2E/DX2 analytically ! ! A26 A(11,12,13) 120.1725 calculate D2E/DX2 analytically ! ! A27 A(11,12,19) 119.7943 calculate D2E/DX2 analytically ! ! A28 A(13,12,19) 120.0322 calculate D2E/DX2 analytically ! ! A29 A(12,13,14) 119.5654 calculate D2E/DX2 analytically ! ! A30 A(12,13,18) 120.2367 calculate D2E/DX2 analytically ! ! A31 A(14,13,18) 120.1969 calculate D2E/DX2 analytically ! ! A32 A(13,14,15) 120.2923 calculate D2E/DX2 analytically ! ! A33 A(13,14,17) 119.9917 calculate D2E/DX2 analytically ! ! A34 A(15,14,17) 119.7159 calculate D2E/DX2 analytically ! ! A35 A(10,15,14) 120.3919 calculate D2E/DX2 analytically ! ! A36 A(10,15,16) 119.6214 calculate D2E/DX2 analytically ! ! A37 A(14,15,16) 119.9855 calculate D2E/DX2 analytically ! ! A38 A(9,22,23) 106.039 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -179.6831 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -59.3698 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 59.9517 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 55.167 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,4) 175.4803 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,5) -65.1982 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,3) -56.683 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,4) 63.6303 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,5) -177.0482 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,9) 133.0063 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,9) -105.1189 calculate D2E/DX2 analytically ! ! D12 D(8,1,6,9) 12.42 calculate D2E/DX2 analytically ! ! D13 D(1,6,9,10) 88.4338 calculate D2E/DX2 analytically ! ! D14 D(1,6,9,21) -36.3432 calculate D2E/DX2 analytically ! ! D15 D(1,6,9,22) -158.6747 calculate D2E/DX2 analytically ! ! D16 D(6,9,10,11) -96.9727 calculate D2E/DX2 analytically ! ! D17 D(6,9,10,15) 85.8938 calculate D2E/DX2 analytically ! ! D18 D(21,9,10,11) 9.055 calculate D2E/DX2 analytically ! ! D19 D(21,9,10,15) -168.0786 calculate D2E/DX2 analytically ! ! D20 D(22,9,10,11) 169.6842 calculate D2E/DX2 analytically ! ! D21 D(22,9,10,15) -7.4493 calculate D2E/DX2 analytically ! ! D22 D(6,9,22,23) 89.5949 calculate D2E/DX2 analytically ! ! D23 D(10,9,22,23) -177.6689 calculate D2E/DX2 analytically ! ! D24 D(21,9,22,23) -16.4742 calculate D2E/DX2 analytically ! ! D25 D(9,10,11,12) -178.5154 calculate D2E/DX2 analytically ! ! D26 D(9,10,11,20) 1.542 calculate D2E/DX2 analytically ! ! D27 D(15,10,11,12) -1.2842 calculate D2E/DX2 analytically ! ! D28 D(15,10,11,20) 178.7732 calculate D2E/DX2 analytically ! ! D29 D(9,10,15,14) 178.1641 calculate D2E/DX2 analytically ! ! D30 D(9,10,15,16) -2.2535 calculate D2E/DX2 analytically ! ! D31 D(11,10,15,14) 1.0438 calculate D2E/DX2 analytically ! ! D32 D(11,10,15,16) -179.3738 calculate D2E/DX2 analytically ! ! D33 D(10,11,12,13) 0.6948 calculate D2E/DX2 analytically ! ! D34 D(10,11,12,19) -179.6629 calculate D2E/DX2 analytically ! ! D35 D(20,11,12,13) -179.3636 calculate D2E/DX2 analytically ! ! D36 D(20,11,12,19) 0.2787 calculate D2E/DX2 analytically ! ! D37 D(11,12,13,14) 0.1503 calculate D2E/DX2 analytically ! ! D38 D(11,12,13,18) 179.7915 calculate D2E/DX2 analytically ! ! D39 D(19,12,13,14) -179.4912 calculate D2E/DX2 analytically ! ! D40 D(19,12,13,18) 0.15 calculate D2E/DX2 analytically ! ! D41 D(12,13,14,15) -0.3887 calculate D2E/DX2 analytically ! ! D42 D(12,13,14,17) 179.5325 calculate D2E/DX2 analytically ! ! D43 D(18,13,14,15) 179.97 calculate D2E/DX2 analytically ! ! D44 D(18,13,14,17) -0.1088 calculate D2E/DX2 analytically ! ! D45 D(13,14,15,10) -0.215 calculate D2E/DX2 analytically ! ! D46 D(13,14,15,16) -179.7959 calculate D2E/DX2 analytically ! ! D47 D(17,14,15,10) 179.8635 calculate D2E/DX2 analytically ! ! D48 D(17,14,15,16) 0.2827 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470258 -0.500954 0.137006 2 6 0 0.231737 0.186776 1.322708 3 1 0 1.112200 -0.379234 1.652022 4 1 0 0.557613 1.193344 1.041151 5 1 0 -0.449297 0.281319 2.174977 6 8 0 -1.576500 0.170732 -0.319621 7 1 0 -0.700885 -1.543946 0.460609 8 1 0 0.291748 -0.611279 -0.666677 9 6 0 -1.533958 0.338572 -2.597277 10 6 0 -2.236363 -0.969039 -2.747513 11 6 0 -1.471973 -2.114002 -2.985201 12 6 0 -2.085718 -3.349151 -3.162434 13 6 0 -3.473956 -3.453759 -3.118722 14 6 0 -4.243060 -2.312282 -2.899432 15 6 0 -3.629944 -1.077956 -2.717246 16 1 0 -4.231430 -0.195957 -2.544145 17 1 0 -5.324167 -2.384498 -2.871654 18 1 0 -3.953474 -4.415210 -3.260060 19 1 0 -1.480635 -4.230576 -3.340705 20 1 0 -0.394677 -2.023052 -3.028000 21 8 0 -0.341060 0.494282 -2.828048 22 8 0 -2.391859 1.403237 -2.594075 23 1 0 -1.836836 2.193752 -2.530450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540020 0.000000 3 H 2.194144 1.097283 0.000000 4 H 2.178220 1.094828 1.775875 0.000000 5 H 2.183052 1.095038 1.774285 1.769525 0.000000 6 O 1.372384 2.442790 3.379193 2.729812 2.739678 7 H 1.116128 2.146718 2.462377 3.068160 2.516733 8 H 1.112983 2.144329 2.470496 2.498804 3.069344 9 C 3.051649 4.301977 5.057069 4.282927 4.894300 10 C 3.414481 4.898380 5.560275 5.180365 5.384042 11 C 3.654248 5.172455 5.584909 5.591893 5.780213 12 C 4.648466 6.163593 6.498160 6.729902 6.659290 13 C 5.323628 6.834614 7.296954 7.426550 7.150007 14 C 5.170580 6.640450 7.289117 7.131905 6.846096 15 C 4.296894 5.730040 6.485881 6.067948 5.991493 16 H 4.629039 5.917677 6.796749 6.141615 6.066501 17 H 6.013335 7.421064 8.118593 7.918733 7.505959 18 H 6.244538 7.726321 8.128882 8.384880 7.992263 19 H 5.198597 6.647755 6.817841 7.264573 7.200250 20 H 3.512799 4.919797 5.184152 5.273524 5.690701 21 O 3.130292 4.201361 4.790201 4.033237 5.008725 22 O 3.844124 4.868698 5.786620 4.685969 5.270303 23 H 4.030421 4.811837 5.728014 4.414809 5.265331 6 7 8 9 10 6 O 0.000000 7 H 2.077397 0.000000 8 H 2.054833 1.768039 0.000000 9 C 2.284228 3.686265 2.821815 0.000000 10 C 2.762093 3.602813 3.293815 1.491908 0.000000 11 C 3.512300 3.576751 3.277872 2.483837 1.397043 12 C 4.553072 4.278197 4.401942 3.771359 2.420700 13 C 4.957039 4.914154 5.317212 4.291535 2.800583 14 C 4.464451 4.942390 5.333207 3.802310 2.419548 15 C 3.394769 4.346872 4.449977 2.532608 1.398159 16 H 3.483048 4.828081 4.914928 2.750436 2.149257 17 H 5.204525 5.760663 6.288460 4.675048 3.399039 18 H 5.943656 5.715494 6.262383 5.375108 3.884234 19 H 5.339255 4.719743 4.836433 4.629540 3.400092 20 H 3.680314 3.534643 2.835513 2.657208 2.140427 21 O 2.814818 3.885758 2.508832 1.224951 2.395823 22 O 2.712382 4.569067 3.869739 1.367302 2.382313 23 H 3.008015 4.920082 3.984058 1.880929 3.195307 11 12 13 14 15 11 C 0.000000 12 C 1.390571 0.000000 13 C 2.412615 1.392860 0.000000 14 C 2.779495 2.407985 1.393764 0.000000 15 C 2.408741 2.782293 2.414530 1.390202 0.000000 16 H 3.389399 3.863806 3.393696 2.145972 1.081513 17 H 3.863348 3.391557 2.151195 1.083872 2.145060 18 H 3.395432 2.152795 1.083653 2.153188 3.396555 19 H 2.146239 1.083888 2.150825 3.391985 3.866166 20 H 1.081976 2.153191 3.396632 3.861378 3.384780 21 O 2.847245 4.234103 5.048421 4.807026 3.647049 22 O 3.656520 4.796035 5.003658 4.162363 2.775670 23 H 4.347030 5.584364 5.909366 5.121563 3.735533 16 17 18 19 20 16 H 0.000000 17 H 2.468005 0.000000 18 H 4.288576 2.480615 0.000000 19 H 4.947679 4.289609 2.481033 0.000000 20 H 4.277039 4.945196 4.294335 2.479970 0.000000 21 O 3.961314 5.755052 6.110588 4.887303 2.525832 22 O 2.438019 4.798168 6.061065 5.755661 3.989547 23 H 3.383043 5.765264 6.977884 6.485012 4.484286 21 22 23 21 O 0.000000 22 O 2.255375 0.000000 23 H 2.283442 0.967994 0.000000 Stoichiometry C9H11O3(1-) Framework group C1[X(C9H11O3)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207723 -1.168336 -0.176547 2 6 0 -3.707718 -1.420405 -0.417663 3 1 0 -4.070645 -2.275801 0.165958 4 1 0 -4.292789 -0.539586 -0.133943 5 1 0 -3.901606 -1.624691 -1.475861 6 8 0 -1.703189 -0.102705 -0.878910 7 1 0 -1.679987 -2.125054 -0.404418 8 1 0 -2.079039 -1.023128 0.919394 9 6 0 -0.442367 1.232979 0.479021 10 6 0 0.784736 0.433652 0.194267 11 6 0 1.160617 -0.558928 1.102688 12 6 0 2.313618 -1.307770 0.894094 13 6 0 3.114718 -1.064233 -0.219004 14 6 0 2.754587 -0.063497 -1.119788 15 6 0 1.599403 0.682205 -0.914510 16 1 0 1.322907 1.455335 -1.618421 17 1 0 3.376962 0.136965 -1.984221 18 1 0 4.015253 -1.644893 -0.380783 19 1 0 2.590929 -2.078598 1.603839 20 1 0 0.538742 -0.735299 1.970349 21 8 0 -1.051286 1.179622 1.540565 22 8 0 -0.578520 2.308968 -0.353580 23 1 0 -1.375991 2.773663 -0.061841 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3756094 0.6004658 0.5260297 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 414 symmetry adapted cartesian basis functions of A symmetry. There are 390 symmetry adapted basis functions of A symmetry. 390 basis functions, 592 primitive gaussians, 414 cartesian basis functions 45 alpha electrons 45 beta electrons nuclear repulsion energy 685.3175716462 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 390 RedAO= T EigKep= 2.19D-06 NBF= 390 NBsUse= 390 1.00D-06 EigRej= -1.00D+00 NBFU= 390 Initial guess from the checkpoint file: "/scratch/webmo-13362/556506/Gau-4965.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 10468272. Iteration 1 A*A^-1 deviation from unit magnitude is 6.77D-15 for 201. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1317 424. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 225. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1677 1141. Error on total polarization charges = 0.02241 SCF Done: E(RB3LYP) = -575.553852766 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 390 NBasis= 390 NAE= 45 NBE= 45 NFC= 0 NFV= 0 NROrb= 390 NOA= 45 NOB= 45 NVA= 345 NVB= 345 **** Warning!!: The largest alpha MO coefficient is 0.17237194D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 2.16D-14 1.39D-09 XBig12= 1.91D+02 7.68D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 2.16D-14 1.39D-09 XBig12= 3.38D+01 7.57D-01. 69 vectors produced by pass 2 Test12= 2.16D-14 1.39D-09 XBig12= 4.25D-01 8.07D-02. 69 vectors produced by pass 3 Test12= 2.16D-14 1.39D-09 XBig12= 2.52D-03 6.19D-03. 69 vectors produced by pass 4 Test12= 2.16D-14 1.39D-09 XBig12= 6.26D-06 2.70D-04. 68 vectors produced by pass 5 Test12= 2.16D-14 1.39D-09 XBig12= 1.08D-08 9.16D-06. 25 vectors produced by pass 6 Test12= 2.16D-14 1.39D-09 XBig12= 1.65D-11 3.22D-07. 3 vectors produced by pass 7 Test12= 2.16D-14 1.39D-09 XBig12= 2.26D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 441 with 72 vectors. Isotropic polarizability for W= 0.000000 193.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14675 -19.08749 -19.00940 -10.29368 -10.18312 Alpha occ. eigenvalues -- -10.17536 -10.17474 -10.17448 -10.17371 -10.17246 Alpha occ. eigenvalues -- -10.16641 -10.13514 -1.08392 -0.99371 -0.89417 Alpha occ. eigenvalues -- -0.86115 -0.76338 -0.74990 -0.69826 -0.65083 Alpha occ. eigenvalues -- -0.60964 -0.57910 -0.55437 -0.52642 -0.48581 Alpha occ. eigenvalues -- -0.46537 -0.45092 -0.44421 -0.43788 -0.42435 Alpha occ. eigenvalues -- -0.41963 -0.39320 -0.39217 -0.37005 -0.35844 Alpha occ. eigenvalues -- -0.35466 -0.34508 -0.33521 -0.31658 -0.30295 Alpha occ. eigenvalues -- -0.26889 -0.26058 -0.25803 -0.18586 -0.18257 Alpha virt. eigenvalues -- -0.03737 -0.01483 0.00345 0.01686 0.02192 Alpha virt. eigenvalues -- 0.02792 0.03785 0.04173 0.04792 0.04845 Alpha virt. eigenvalues -- 0.05421 0.06084 0.06846 0.07340 0.07533 Alpha virt. eigenvalues -- 0.07784 0.08502 0.10009 0.11129 0.11367 Alpha virt. eigenvalues -- 0.11829 0.12739 0.13101 0.13851 0.14360 Alpha virt. eigenvalues -- 0.14785 0.15202 0.16060 0.16503 0.16860 Alpha virt. eigenvalues -- 0.17618 0.18133 0.18644 0.18960 0.19018 Alpha virt. eigenvalues -- 0.20537 0.20591 0.20691 0.21235 0.21827 Alpha virt. eigenvalues -- 0.22270 0.22712 0.22895 0.23402 0.23976 Alpha virt. eigenvalues -- 0.24190 0.24648 0.25473 0.26161 0.26628 Alpha virt. eigenvalues -- 0.26658 0.27040 0.28308 0.28600 0.28717 Alpha virt. eigenvalues -- 0.29893 0.30962 0.31411 0.32292 0.33020 Alpha virt. eigenvalues -- 0.33115 0.33856 0.34860 0.36264 0.36689 Alpha virt. eigenvalues -- 0.37796 0.38235 0.40720 0.41655 0.43209 Alpha virt. eigenvalues -- 0.43614 0.44930 0.46682 0.48275 0.49185 Alpha virt. eigenvalues -- 0.49909 0.50501 0.51149 0.52116 0.52528 Alpha virt. eigenvalues -- 0.52820 0.54141 0.54592 0.55668 0.56040 Alpha virt. eigenvalues -- 0.56697 0.58942 0.59630 0.60866 0.61710 Alpha virt. eigenvalues -- 0.61912 0.62830 0.63930 0.64093 0.65057 Alpha virt. eigenvalues -- 0.65314 0.65758 0.66953 0.68177 0.68541 Alpha virt. eigenvalues -- 0.69977 0.70810 0.71379 0.71976 0.72592 Alpha virt. eigenvalues -- 0.73639 0.74891 0.75158 0.76732 0.77053 Alpha virt. eigenvalues -- 0.78255 0.78412 0.79055 0.81017 0.81338 Alpha virt. eigenvalues -- 0.81572 0.82620 0.83779 0.84164 0.84874 Alpha virt. eigenvalues -- 0.86146 0.87748 0.90677 0.91479 0.93908 Alpha virt. eigenvalues -- 0.95600 0.96065 0.98147 0.99769 1.01652 Alpha virt. eigenvalues -- 1.02714 1.05048 1.05372 1.06679 1.08091 Alpha virt. eigenvalues -- 1.09765 1.11801 1.13355 1.14872 1.15483 Alpha virt. eigenvalues -- 1.17601 1.18898 1.20300 1.20854 1.22645 Alpha virt. eigenvalues -- 1.22879 1.23838 1.24995 1.26266 1.27666 Alpha virt. eigenvalues -- 1.28314 1.29875 1.30047 1.30944 1.33054 Alpha virt. eigenvalues -- 1.33380 1.35042 1.36208 1.36788 1.37729 Alpha virt. eigenvalues -- 1.40382 1.40953 1.42729 1.47969 1.48836 Alpha virt. eigenvalues -- 1.49999 1.51012 1.51801 1.52593 1.56007 Alpha virt. eigenvalues -- 1.56775 1.58130 1.58762 1.62258 1.62792 Alpha virt. eigenvalues -- 1.64528 1.65499 1.67824 1.70109 1.72422 Alpha virt. eigenvalues -- 1.73523 1.74650 1.76388 1.78819 1.79013 Alpha virt. eigenvalues -- 1.81657 1.83828 1.84591 1.89606 1.92401 Alpha virt. eigenvalues -- 1.93445 1.94342 1.97014 1.99383 2.01652 Alpha virt. eigenvalues -- 2.04778 2.06984 2.12101 2.15866 2.16878 Alpha virt. eigenvalues -- 2.19130 2.21385 2.21700 2.24504 2.25006 Alpha virt. eigenvalues -- 2.26316 2.31217 2.34890 2.35029 2.35207 Alpha virt. eigenvalues -- 2.37236 2.40123 2.42907 2.45000 2.49521 Alpha virt. eigenvalues -- 2.53256 2.54157 2.57339 2.61402 2.61970 Alpha virt. eigenvalues -- 2.66640 2.66924 2.67256 2.69631 2.70410 Alpha virt. eigenvalues -- 2.71106 2.72372 2.75640 2.76416 2.77818 Alpha virt. eigenvalues -- 2.79044 2.82045 2.83676 2.84054 2.84754 Alpha virt. eigenvalues -- 2.86684 2.88608 2.90190 2.94276 2.98669 Alpha virt. eigenvalues -- 3.00348 3.01226 3.09853 3.12784 3.13275 Alpha virt. eigenvalues -- 3.14378 3.17095 3.18015 3.19500 3.22061 Alpha virt. eigenvalues -- 3.26365 3.28197 3.29274 3.29654 3.30190 Alpha virt. eigenvalues -- 3.31488 3.32065 3.33266 3.36286 3.38759 Alpha virt. eigenvalues -- 3.40842 3.42229 3.42916 3.43587 3.45574 Alpha virt. eigenvalues -- 3.47665 3.48223 3.49068 3.50837 3.51528 Alpha virt. eigenvalues -- 3.54294 3.57114 3.57767 3.58568 3.59914 Alpha virt. eigenvalues -- 3.60744 3.61746 3.63823 3.64263 3.65943 Alpha virt. eigenvalues -- 3.66810 3.69191 3.73090 3.75966 3.76367 Alpha virt. eigenvalues -- 3.78265 3.82481 3.86347 3.89773 3.90560 Alpha virt. eigenvalues -- 3.93127 3.94434 3.95063 3.97930 4.00945 Alpha virt. eigenvalues -- 4.03242 4.10611 4.12778 4.18214 4.21006 Alpha virt. eigenvalues -- 4.24487 4.26129 4.44894 4.53942 4.56356 Alpha virt. eigenvalues -- 4.65380 4.83089 4.87342 5.04416 5.14797 Alpha virt. eigenvalues -- 5.22153 5.28876 5.31298 5.34324 5.54387 Alpha virt. eigenvalues -- 5.80158 5.84716 6.13898 6.80584 6.86141 Alpha virt. eigenvalues -- 6.90002 6.96954 7.00645 7.01817 7.07745 Alpha virt. eigenvalues -- 7.14673 7.16446 7.21511 7.24353 7.30239 Alpha virt. eigenvalues -- 7.34906 7.40369 7.41085 23.69971 23.95087 Alpha virt. eigenvalues -- 23.96559 24.00944 24.06715 24.07045 24.13501 Alpha virt. eigenvalues -- 24.14480 24.19154 49.99650 50.06534 50.10040 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228577 -0.003215 -0.063337 -0.080617 -0.030683 0.044754 2 C -0.003215 5.303176 0.429983 0.439863 0.416585 -0.009139 3 H -0.063337 0.429983 0.601929 -0.034642 -0.035874 0.009257 4 H -0.080617 0.439863 -0.034642 0.608410 -0.039933 0.003677 5 H -0.030683 0.416585 -0.035874 -0.039933 0.606827 -0.006402 6 O 0.044754 -0.009139 0.009257 0.003677 -0.006402 8.889587 7 H 0.274089 0.030329 -0.001727 0.012147 -0.015430 -0.068250 8 H 0.509827 -0.069092 -0.002839 -0.015336 0.010348 -0.094209 9 C -0.411408 0.137062 -0.000083 0.011561 -0.005387 0.232782 10 C 0.178825 -0.050460 0.000233 -0.003255 0.000919 -0.034779 11 C 0.002923 -0.010294 0.001350 -0.000504 -0.000710 0.024820 12 C 0.112046 -0.030595 0.000222 -0.000753 0.000522 -0.036424 13 C -0.015373 0.004314 0.000050 0.000095 -0.000148 0.004969 14 C 0.057688 -0.017942 -0.000174 -0.000307 0.000680 0.053999 15 C -0.104561 0.041297 -0.000376 0.001361 -0.000605 -0.106798 16 H -0.000812 -0.000152 -0.000000 0.000000 0.000000 -0.000019 17 H -0.000134 0.000002 0.000000 0.000000 -0.000000 -0.000110 18 H -0.000101 -0.000017 -0.000000 -0.000000 0.000000 0.000011 19 H -0.000282 -0.000047 0.000000 -0.000000 -0.000000 -0.000043 20 H -0.001958 -0.000588 -0.000007 -0.000006 0.000005 0.000488 21 O 0.041078 -0.021776 0.000123 -0.000343 -0.000046 -0.052512 22 O 0.026070 -0.008443 -0.000006 -0.000591 0.000244 -0.074711 23 H -0.001188 -0.000210 0.000007 -0.000079 -0.000001 -0.003964 7 8 9 10 11 12 1 C 0.274089 0.509827 -0.411408 0.178825 0.002923 0.112046 2 C 0.030329 -0.069092 0.137062 -0.050460 -0.010294 -0.030595 3 H -0.001727 -0.002839 -0.000083 0.000233 0.001350 0.000222 4 H 0.012147 -0.015336 0.011561 -0.003255 -0.000504 -0.000753 5 H -0.015430 0.010348 -0.005387 0.000919 -0.000710 0.000522 6 O -0.068250 -0.094209 0.232782 -0.034779 0.024820 -0.036424 7 H 0.802030 -0.092092 0.076315 -0.049793 0.037392 -0.039339 8 H -0.092092 0.732465 -0.099119 0.009254 0.003018 0.044827 9 C 0.076315 -0.099119 7.550911 -2.281897 -0.077737 -0.897338 10 C -0.049793 0.009254 -2.281897 9.117398 -0.378506 0.962161 11 C 0.037392 0.003018 -0.077737 -0.378506 8.996730 -1.114040 12 C -0.039339 0.044827 -0.897338 0.962161 -1.114040 7.402081 13 C 0.007730 -0.002858 0.215542 -0.827029 0.338106 -0.100572 14 C -0.023366 0.010434 -1.005738 1.633899 -0.581169 1.136741 15 C 0.026522 -0.015382 2.048051 -3.064788 -1.457033 -1.627267 16 H 0.000021 -0.000031 -0.005073 -0.116209 0.016089 -0.012517 17 H 0.000008 -0.000002 0.004797 0.010159 -0.007824 0.020920 18 H -0.000005 0.000001 -0.000259 -0.005118 0.026959 -0.077339 19 H 0.000053 -0.000012 0.002753 0.021193 -0.070044 0.451043 20 H -0.000588 0.000688 -0.008426 -0.139580 0.525774 -0.071396 21 O -0.001832 0.008094 0.200994 0.008590 -0.021016 0.087844 22 O -0.003118 0.006364 0.021102 0.234505 0.053007 0.001753 23 H 0.000006 -0.000039 0.089664 -0.081590 0.021482 0.004912 13 14 15 16 17 18 1 C -0.015373 0.057688 -0.104561 -0.000812 -0.000134 -0.000101 2 C 0.004314 -0.017942 0.041297 -0.000152 0.000002 -0.000017 3 H 0.000050 -0.000174 -0.000376 -0.000000 0.000000 -0.000000 4 H 0.000095 -0.000307 0.001361 0.000000 0.000000 -0.000000 5 H -0.000148 0.000680 -0.000605 0.000000 -0.000000 0.000000 6 O 0.004969 0.053999 -0.106798 -0.000019 -0.000110 0.000011 7 H 0.007730 -0.023366 0.026522 0.000021 0.000008 -0.000005 8 H -0.002858 0.010434 -0.015382 -0.000031 -0.000002 0.000001 9 C 0.215542 -1.005738 2.048051 -0.005073 0.004797 -0.000259 10 C -0.827029 1.633899 -3.064788 -0.116209 0.010159 -0.005118 11 C 0.338106 -0.581169 -1.457033 0.016089 -0.007824 0.026959 12 C -0.100572 1.136741 -1.627267 -0.012517 0.020920 -0.077339 13 C 5.545997 -0.104619 0.672515 0.034406 -0.079201 0.453632 14 C -0.104619 7.893253 -3.189820 -0.082858 0.429336 -0.073591 15 C 0.672515 -3.189820 12.784971 0.502934 -0.037577 0.018406 16 H 0.034406 -0.082858 0.502934 0.553329 -0.005531 -0.000358 17 H -0.079201 0.429336 -0.037577 -0.005531 0.567461 -0.005199 18 H 0.453632 -0.073591 0.018406 -0.000358 -0.005199 0.565305 19 H -0.081172 0.022777 -0.004135 0.000090 -0.000366 -0.005265 20 H 0.041975 -0.016752 0.010237 -0.000369 0.000089 -0.000371 21 O -0.004660 0.024589 -0.060103 0.000087 0.000004 0.000001 22 O -0.000618 0.067772 -0.205513 0.005236 0.000063 -0.000010 23 H -0.000079 -0.015390 -0.007764 -0.000442 -0.000002 -0.000000 19 20 21 22 23 1 C -0.000282 -0.001958 0.041078 0.026070 -0.001188 2 C -0.000047 -0.000588 -0.021776 -0.008443 -0.000210 3 H 0.000000 -0.000007 0.000123 -0.000006 0.000007 4 H -0.000000 -0.000006 -0.000343 -0.000591 -0.000079 5 H -0.000000 0.000005 -0.000046 0.000244 -0.000001 6 O -0.000043 0.000488 -0.052512 -0.074711 -0.003964 7 H 0.000053 -0.000588 -0.001832 -0.003118 0.000006 8 H -0.000012 0.000688 0.008094 0.006364 -0.000039 9 C 0.002753 -0.008426 0.200994 0.021102 0.089664 10 C 0.021193 -0.139580 0.008590 0.234505 -0.081590 11 C -0.070044 0.525774 -0.021016 0.053007 0.021482 12 C 0.451043 -0.071396 0.087844 0.001753 0.004912 13 C -0.081172 0.041975 -0.004660 -0.000618 -0.000079 14 C 0.022777 -0.016752 0.024589 0.067772 -0.015390 15 C -0.004135 0.010237 -0.060103 -0.205513 -0.007764 16 H 0.000090 -0.000369 0.000087 0.005236 -0.000442 17 H -0.000366 0.000089 0.000004 0.000063 -0.000002 18 H -0.005265 -0.000371 0.000001 -0.000010 -0.000000 19 H 0.566361 -0.005476 0.000058 0.000040 -0.000001 20 H -0.005476 0.547089 0.004310 0.000397 -0.000112 21 O 0.000058 0.004310 8.451788 -0.064554 0.009698 22 O 0.000040 0.000397 -0.064554 8.145781 0.245764 23 H -0.000001 -0.000112 0.009698 0.245764 0.436555 Mulliken charges: 1 1 C 0.237790 2 C -0.580641 3 H 0.095912 4 H 0.099251 5 H 0.099090 6 O -0.776985 7 H 0.028899 8 H 0.055689 9 C 0.200932 10 C 0.855867 11 C -0.328774 12 C -0.217492 13 C -0.103004 14 C -0.219441 15 C -0.224570 16 H 0.112179 17 H 0.103104 18 H 0.103319 19 H 0.102474 20 H 0.114577 21 O -0.610415 22 O -0.450534 23 H 0.302773 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.322378 2 C -0.286387 6 O -0.776985 9 C 0.200932 10 C 0.855867 11 C -0.214197 12 C -0.115018 13 C 0.000315 14 C -0.116337 15 C -0.112392 21 O -0.610415 22 O -0.147760 APT charges: 1 1 C 0.863202 2 C 0.086566 3 H -0.101289 4 H -0.054083 5 H -0.061612 6 O -1.490046 7 H -0.250576 8 H -0.168070 9 C 2.147487 10 C -0.058171 11 C -0.076385 12 C -0.030479 13 C -0.072903 14 C -0.026600 15 C -0.082098 16 H 0.070947 17 H 0.034298 18 H 0.039119 19 H 0.035762 20 H 0.078681 21 O -1.212860 22 O -1.018370 23 H 0.347479 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.444556 2 C -0.130418 6 O -1.490046 9 C 2.147487 10 C -0.058171 11 C 0.002297 12 C 0.005284 13 C -0.033784 14 C 0.007698 15 C -0.011151 21 O -1.212860 22 O -0.670890 Electronic spatial extent (au): = 2376.4119 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 7.5895 Y= -0.8629 Z= 1.0741 Tot= 7.7136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -87.9749 YY= -76.1220 ZZ= -84.5776 XY= -5.8568 XZ= -5.0239 YZ= -5.2211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0834 YY= 6.7695 ZZ= -1.6861 XY= -5.8568 XZ= -5.0239 YZ= -5.2211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 48.1843 YYY= 26.2234 ZZZ= -2.8321 XYY= -2.9590 XXY= 5.4372 XXZ= 0.1831 XZZ= 20.0924 YZZ= -3.9193 YYZ= 2.4221 XYZ= -0.3929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2288.2967 YYYY= -715.4691 ZZZZ= -451.8532 XXXY= -115.0527 XXXZ= -70.7933 YYYX= -77.0207 YYYZ= -8.3766 ZZZX= -12.3134 ZZZY= -25.7798 XXYY= -467.5103 XXZZ= -449.7583 YYZZ= -201.4862 XXYZ= -16.5041 YYXZ= 8.4275 ZZXY= 3.4864 N-N= 6.853175716462D+02 E-N=-2.731391121017D+03 KE= 5.731895374907D+02 Exact polarizability: 224.194 -13.504 178.803 -6.909 -14.064 177.476 Approx polarizability: 227.078 -19.726 193.744 -13.583 -20.491 205.685 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -74.5235 -17.2110 -0.0004 0.0001 0.0004 9.2256 Low frequencies --- 19.7490 35.0731 49.6059 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 545.9519118 533.4306007 292.6345883 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -73.6388 32.4082 47.9052 Red. masses -- 7.3186 3.8224 3.4373 Frc consts -- 0.0234 0.0024 0.0046 IR Inten -- 196.1648 4.4481 0.9255 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 0.18 0.14 -0.13 -0.00 0.01 0.06 -0.03 0.02 2 6 0.18 0.11 -0.07 -0.18 0.26 0.04 0.02 0.04 0.20 3 1 0.17 0.05 -0.17 -0.34 0.36 0.09 0.07 0.01 0.19 4 1 0.09 0.05 -0.07 -0.01 0.39 0.00 0.09 0.04 0.33 5 1 0.31 0.17 -0.10 -0.23 0.25 0.05 -0.12 0.11 0.21 6 8 0.14 0.28 0.26 0.05 -0.12 -0.04 0.01 -0.02 0.00 7 1 0.24 0.25 0.12 -0.30 -0.11 0.05 -0.00 -0.04 -0.09 8 1 -0.00 0.14 0.15 -0.09 0.03 0.00 0.20 -0.08 0.01 9 6 -0.20 -0.22 -0.15 -0.02 -0.09 -0.02 -0.02 -0.01 -0.06 10 6 -0.10 -0.12 -0.08 0.03 -0.03 -0.01 -0.02 -0.00 -0.04 11 6 -0.03 -0.06 -0.04 0.08 0.00 0.01 -0.13 -0.12 -0.12 12 6 0.03 0.02 0.02 0.12 0.07 0.03 -0.12 -0.11 -0.09 13 6 0.04 0.04 0.03 0.11 0.10 0.03 0.01 0.01 0.03 14 6 -0.01 -0.01 -0.00 0.06 0.06 0.01 0.12 0.12 0.11 15 6 -0.08 -0.10 -0.06 0.02 -0.00 -0.01 0.11 0.11 0.08 16 1 -0.12 -0.14 -0.09 -0.02 -0.03 -0.02 0.20 0.20 0.14 17 1 -0.00 0.02 0.01 0.05 0.08 0.01 0.22 0.22 0.21 18 1 0.10 0.11 0.08 0.15 0.15 0.04 0.02 0.02 0.06 19 1 0.07 0.07 0.05 0.16 0.09 0.04 -0.21 -0.21 -0.15 20 1 -0.04 -0.07 -0.05 0.08 -0.02 0.01 -0.22 -0.21 -0.21 21 8 -0.07 -0.11 -0.04 -0.03 -0.13 -0.03 -0.02 0.02 -0.06 22 8 -0.09 -0.10 -0.06 -0.05 -0.09 -0.01 -0.02 -0.02 -0.08 23 1 -0.08 -0.11 -0.05 -0.08 -0.13 -0.02 -0.01 -0.00 -0.07 4 5 6 A A A Frequencies -- 61.4108 85.0005 149.3970 Red. masses -- 2.0108 5.5179 3.4522 Frc consts -- 0.0045 0.0235 0.0454 IR Inten -- 1.4513 28.6228 30.3891 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.06 0.16 0.15 -0.03 0.08 -0.02 -0.15 -0.05 2 6 -0.04 -0.06 -0.12 0.14 0.14 -0.01 -0.05 0.06 -0.14 3 1 -0.13 0.06 0.01 -0.05 0.31 0.12 -0.14 -0.11 -0.44 4 1 -0.14 -0.02 -0.46 0.24 0.28 -0.24 0.03 0.02 0.15 5 1 0.20 -0.33 -0.11 0.20 -0.04 0.01 -0.05 0.44 -0.21 6 8 -0.00 -0.06 0.05 0.34 -0.21 -0.05 0.05 -0.03 0.19 7 1 -0.01 0.04 0.46 0.04 -0.14 0.27 -0.11 -0.14 -0.28 8 1 -0.34 0.29 0.16 0.08 0.13 0.06 -0.01 -0.43 -0.01 9 6 0.02 0.01 -0.00 -0.04 0.04 0.03 0.01 0.02 0.02 10 6 0.02 0.00 -0.01 -0.02 0.07 0.04 0.01 0.02 0.03 11 6 -0.01 -0.04 -0.04 -0.04 0.05 0.03 0.01 0.01 0.01 12 6 -0.01 -0.04 -0.05 -0.10 -0.03 -0.05 -0.01 -0.01 -0.02 13 6 0.02 0.01 -0.02 -0.15 -0.09 -0.09 -0.02 -0.01 -0.03 14 6 0.05 0.05 0.02 -0.12 -0.03 -0.05 -0.01 0.02 -0.00 15 6 0.05 0.05 0.02 -0.05 0.05 0.02 0.01 0.03 0.03 16 1 0.07 0.08 0.05 -0.04 0.07 0.04 0.01 0.05 0.04 17 1 0.07 0.09 0.04 -0.15 -0.07 -0.08 -0.01 0.03 -0.00 18 1 0.02 0.01 -0.02 -0.21 -0.16 -0.16 -0.04 -0.03 -0.06 19 1 -0.04 -0.07 -0.08 -0.12 -0.06 -0.07 -0.02 -0.04 -0.04 20 1 -0.03 -0.08 -0.07 -0.02 0.07 0.05 0.02 0.00 0.02 21 8 0.03 0.03 0.01 -0.09 0.00 0.00 0.11 0.16 0.09 22 8 0.00 -0.01 -0.03 -0.07 0.05 0.04 -0.09 -0.10 -0.11 23 1 0.01 0.00 -0.02 -0.04 0.06 0.09 -0.09 -0.08 -0.11 7 8 9 A A A Frequencies -- 191.6442 215.1773 242.6838 Red. masses -- 3.9449 5.6306 2.9273 Frc consts -- 0.0854 0.1536 0.1016 IR Inten -- 10.6020 4.3642 2.2599 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 -0.00 -0.00 0.01 -0.05 -0.07 0.09 2 6 -0.00 0.01 -0.02 -0.01 -0.01 0.02 -0.05 -0.02 -0.03 3 1 -0.07 0.04 -0.02 0.02 -0.06 -0.05 -0.01 -0.31 -0.43 4 1 0.05 0.06 -0.04 -0.02 -0.04 0.09 -0.11 -0.19 0.37 5 1 0.01 0.02 -0.02 -0.02 0.07 0.00 -0.02 0.45 -0.12 6 8 0.06 -0.10 0.00 -0.00 0.01 0.02 0.02 -0.06 0.14 7 1 -0.04 -0.10 0.00 -0.00 0.00 -0.01 -0.06 -0.07 0.07 8 1 0.01 -0.09 0.00 -0.01 -0.02 0.01 -0.11 -0.12 0.10 9 6 0.01 0.03 0.02 -0.03 -0.03 0.03 -0.01 0.00 -0.06 10 6 -0.14 -0.13 -0.09 -0.02 -0.07 0.19 0.03 0.05 -0.06 11 6 -0.13 -0.13 -0.09 0.09 -0.11 0.11 -0.00 0.07 -0.03 12 6 -0.01 0.03 0.01 0.12 -0.05 -0.07 -0.03 0.03 0.01 13 6 0.08 0.16 0.09 0.00 0.04 -0.13 -0.01 -0.03 0.00 14 6 -0.04 0.04 0.00 -0.10 0.10 -0.02 0.04 -0.03 -0.01 15 6 -0.15 -0.12 -0.10 -0.10 0.03 0.15 0.07 0.03 -0.04 16 1 -0.20 -0.16 -0.12 -0.20 0.06 0.23 0.12 0.04 -0.05 17 1 -0.01 0.09 0.04 -0.19 0.19 -0.07 0.06 -0.07 -0.01 18 1 0.21 0.33 0.21 -0.00 0.07 -0.26 -0.04 -0.08 0.02 19 1 0.05 0.08 0.04 0.22 -0.09 -0.15 -0.06 0.04 0.03 20 1 -0.15 -0.18 -0.12 0.19 -0.21 0.16 -0.03 0.11 -0.04 21 8 0.06 0.12 0.05 -0.25 0.13 -0.10 -0.10 -0.10 -0.12 22 8 0.13 0.09 0.07 0.27 -0.07 -0.10 0.11 0.14 0.07 23 1 0.37 0.35 0.30 0.22 -0.00 -0.38 0.15 0.18 0.12 10 11 12 A A A Frequencies -- 290.7575 371.3386 391.2678 Red. masses -- 1.4820 5.6620 1.6290 Frc consts -- 0.0738 0.4600 0.1469 IR Inten -- 12.8260 15.5767 29.6488 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.05 0.01 -0.00 0.01 -0.01 0.01 -0.02 2 6 0.01 -0.00 0.01 0.01 0.01 -0.00 -0.02 -0.01 0.01 3 1 0.18 -0.34 -0.38 -0.01 0.00 -0.02 0.03 -0.02 0.02 4 1 -0.14 -0.24 0.44 0.01 0.01 -0.00 -0.04 -0.04 0.02 5 1 0.02 0.46 -0.08 0.03 0.03 -0.01 -0.04 -0.03 0.02 6 8 0.03 -0.03 -0.11 0.00 -0.01 0.00 0.01 0.00 -0.03 7 1 0.03 0.07 0.26 0.01 -0.00 0.02 -0.01 0.01 0.00 8 1 -0.09 0.29 0.03 0.01 0.01 0.01 -0.01 0.03 -0.02 9 6 0.02 0.01 0.02 0.12 -0.09 -0.01 -0.05 -0.08 -0.07 10 6 -0.01 -0.02 0.02 0.01 0.01 -0.03 -0.05 -0.06 -0.03 11 6 -0.00 -0.03 0.01 -0.11 0.09 0.06 0.02 0.03 0.04 12 6 0.01 -0.01 -0.00 -0.17 0.07 0.06 0.03 0.05 0.04 13 6 0.01 0.01 0.00 -0.21 0.11 0.03 -0.07 -0.05 -0.05 14 6 -0.01 0.00 0.00 -0.11 0.13 0.00 -0.00 0.03 0.02 15 6 -0.02 -0.02 0.01 -0.09 0.11 -0.04 0.03 0.06 0.06 16 1 -0.04 -0.02 0.01 -0.16 0.12 -0.00 0.08 0.15 0.13 17 1 -0.02 0.01 0.00 -0.04 0.09 0.04 0.02 0.07 0.04 18 1 0.02 0.04 0.01 -0.23 0.09 0.03 -0.13 -0.12 -0.12 19 1 0.02 -0.02 -0.01 -0.14 0.05 0.02 0.09 0.11 0.08 20 1 0.00 -0.04 0.01 -0.17 0.22 0.04 0.06 0.08 0.08 21 8 0.03 0.02 0.03 0.20 -0.21 0.02 0.06 0.01 0.01 22 8 -0.04 -0.03 -0.01 0.25 -0.14 -0.06 -0.01 -0.04 -0.03 23 1 -0.06 -0.06 -0.02 -0.04 -0.32 -0.57 0.51 0.47 0.57 13 14 15 A A A Frequencies -- 418.3152 448.2423 487.2531 Red. masses -- 2.8512 2.9902 2.2490 Frc consts -- 0.2940 0.3540 0.3146 IR Inten -- 0.3005 93.1746 87.8386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 -0.10 0.09 -0.13 0.00 0.02 -0.01 2 6 -0.01 -0.01 0.00 -0.17 -0.12 0.05 -0.00 0.00 -0.00 3 1 0.01 -0.01 0.01 0.28 -0.17 0.26 0.01 -0.00 0.01 4 1 -0.02 -0.02 0.01 -0.40 -0.30 0.12 -0.01 -0.01 -0.00 5 1 -0.02 -0.02 0.01 -0.39 -0.35 0.13 -0.00 -0.01 0.00 6 8 0.01 -0.00 -0.00 0.26 0.05 0.05 -0.00 0.02 0.02 7 1 -0.01 0.00 -0.00 -0.18 0.05 -0.14 -0.00 0.01 -0.02 8 1 -0.01 0.00 -0.01 -0.14 0.01 -0.11 -0.00 -0.01 0.00 9 6 -0.02 -0.01 -0.02 -0.02 -0.02 -0.00 0.06 0.02 0.02 10 6 -0.01 -0.02 -0.01 0.01 0.02 -0.00 0.13 0.13 0.11 11 6 0.12 0.14 0.11 -0.01 0.00 -0.02 -0.01 -0.00 0.01 12 6 -0.09 -0.13 -0.10 -0.01 0.00 -0.00 -0.07 -0.06 -0.04 13 6 -0.00 -0.02 -0.01 0.01 0.01 0.01 0.04 0.11 0.07 14 6 0.11 0.14 0.11 -0.00 -0.01 -0.01 -0.05 -0.04 -0.05 15 6 -0.10 -0.13 -0.10 0.01 0.00 -0.01 -0.02 -0.01 -0.03 16 1 -0.22 -0.29 -0.22 0.00 -0.01 -0.02 -0.14 -0.13 -0.11 17 1 0.24 0.31 0.25 -0.01 -0.04 -0.02 -0.14 -0.18 -0.15 18 1 -0.02 -0.04 -0.03 0.01 0.01 0.02 0.09 0.17 0.12 19 1 -0.21 -0.28 -0.22 -0.02 -0.00 -0.00 -0.16 -0.21 -0.16 20 1 0.27 0.32 0.26 -0.03 -0.02 -0.04 -0.13 -0.11 -0.09 21 8 0.00 0.01 -0.00 -0.00 0.02 0.02 -0.03 -0.06 -0.04 22 8 -0.01 0.01 0.01 0.02 0.00 0.01 -0.03 -0.08 -0.07 23 1 0.06 0.07 0.10 -0.08 -0.08 -0.12 0.44 0.39 0.49 16 17 18 A A A Frequencies -- 501.8887 626.1871 633.9695 Red. masses -- 7.3440 4.7423 6.3953 Frc consts -- 1.0899 1.0956 1.5144 IR Inten -- 18.4401 119.1311 3.4390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.00 0.00 0.03 -0.01 -0.00 -0.00 0.00 2 6 -0.03 -0.02 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 3 1 -0.01 -0.01 0.01 0.04 -0.01 0.01 -0.00 -0.00 -0.00 4 1 -0.05 -0.02 -0.01 -0.03 -0.02 -0.00 0.00 0.00 -0.00 5 1 -0.04 -0.04 0.00 -0.00 -0.02 0.00 0.00 0.00 -0.00 6 8 0.03 0.00 0.05 0.01 0.02 0.05 -0.00 -0.00 -0.01 7 1 -0.04 -0.02 -0.05 -0.02 0.01 -0.03 0.00 -0.00 0.00 8 1 -0.00 -0.07 0.01 -0.01 -0.03 0.01 0.00 0.00 -0.00 9 6 0.10 0.07 -0.24 0.26 0.01 0.05 -0.04 -0.00 -0.01 10 6 0.02 -0.08 0.14 0.11 -0.15 -0.05 -0.04 -0.05 0.13 11 6 0.02 -0.16 0.17 -0.06 -0.09 0.09 -0.23 0.03 0.21 12 6 0.06 -0.09 0.04 -0.03 0.01 0.10 -0.16 0.26 -0.18 13 6 -0.03 0.06 -0.02 -0.18 0.05 -0.02 0.05 0.07 -0.12 14 6 -0.13 0.05 0.03 0.07 0.09 -0.10 0.24 -0.02 -0.22 15 6 -0.11 -0.03 0.16 0.04 -0.01 -0.12 0.15 -0.24 0.17 16 1 -0.27 -0.02 0.24 -0.02 0.12 0.04 0.02 -0.23 0.23 17 1 -0.21 0.09 -0.01 0.27 0.11 0.05 0.10 0.10 -0.30 18 1 -0.00 0.13 -0.12 -0.15 0.06 0.06 -0.03 -0.16 0.22 19 1 0.18 -0.15 -0.06 0.22 0.11 0.10 -0.06 0.20 -0.28 20 1 0.06 -0.25 0.18 -0.07 0.12 0.12 -0.12 -0.12 0.25 21 8 0.24 -0.12 -0.22 -0.10 0.12 -0.18 0.03 -0.03 0.03 22 8 -0.14 0.32 -0.07 -0.09 -0.11 0.14 0.01 0.01 -0.01 23 1 -0.32 -0.09 0.10 -0.15 -0.42 0.50 0.00 0.04 -0.06 19 20 21 A A A Frequencies -- 646.0732 705.7120 765.1520 Red. masses -- 4.7012 1.7857 4.0256 Frc consts -- 1.1562 0.5240 1.3886 IR Inten -- 371.3242 62.3293 4.3170 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.02 -0.00 0.00 -0.00 0.00 -0.02 0.00 2 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 3 1 0.06 -0.01 0.02 0.00 -0.00 0.00 -0.04 0.01 0.00 4 1 -0.05 -0.03 -0.01 -0.00 -0.00 0.00 0.04 0.02 0.02 5 1 -0.00 -0.03 0.00 -0.00 -0.00 0.00 -0.04 0.01 0.00 6 8 0.03 0.02 0.07 0.00 0.00 0.00 -0.00 -0.00 -0.02 7 1 -0.03 0.01 -0.04 -0.00 0.00 -0.00 0.04 0.00 0.04 8 1 -0.00 -0.04 0.01 -0.00 0.00 -0.00 -0.02 0.03 -0.01 9 6 0.18 0.29 0.20 0.01 0.00 -0.00 -0.16 -0.00 0.04 10 6 -0.12 -0.02 -0.03 -0.05 -0.06 -0.05 0.13 0.01 0.03 11 6 -0.04 -0.03 -0.07 0.04 0.05 0.04 0.00 -0.13 0.09 12 6 0.05 0.06 -0.01 -0.08 -0.10 -0.08 0.03 -0.13 0.13 13 6 0.00 -0.11 -0.07 0.04 0.05 0.04 -0.16 0.04 -0.01 14 6 0.02 0.02 0.08 -0.08 -0.10 -0.07 0.10 0.04 -0.16 15 6 -0.07 -0.09 0.01 0.04 0.05 0.04 0.06 0.01 -0.16 16 1 0.13 0.08 0.12 0.26 0.33 0.26 0.02 0.13 -0.03 17 1 0.17 0.34 0.26 0.07 0.10 0.08 0.42 0.08 0.08 18 1 0.10 0.01 0.02 0.33 0.41 0.32 0.02 0.27 0.18 19 1 0.20 0.33 0.22 0.08 0.11 0.08 0.38 0.02 0.16 20 1 0.16 0.10 0.10 0.27 0.34 0.26 -0.02 0.02 0.11 21 8 -0.06 -0.19 0.00 -0.00 0.00 -0.01 -0.04 -0.04 0.15 22 8 -0.05 -0.03 -0.17 -0.00 -0.01 0.01 -0.00 0.12 -0.12 23 1 0.22 0.35 -0.05 -0.02 -0.03 0.00 0.06 0.36 -0.32 22 23 24 A A A Frequencies -- 783.0766 797.8485 858.2187 Red. masses -- 2.1828 1.1010 1.2524 Frc consts -- 0.7886 0.4129 0.5435 IR Inten -- 11.0858 0.8849 0.0718 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.02 0.04 0.05 0.00 -0.00 0.00 2 6 -0.00 -0.01 -0.00 -0.01 0.03 0.04 -0.00 -0.00 0.00 3 1 -0.04 0.01 0.00 0.05 -0.12 -0.15 -0.01 -0.00 -0.00 4 1 0.05 0.02 0.02 -0.41 -0.14 -0.25 -0.00 0.00 -0.00 5 1 -0.04 0.01 0.00 0.50 -0.08 -0.03 -0.00 0.00 -0.00 6 8 -0.00 0.00 -0.01 0.00 -0.02 -0.02 0.00 0.00 -0.00 7 1 0.04 0.00 0.04 -0.32 -0.05 -0.34 0.00 0.00 0.00 8 1 -0.03 0.03 -0.00 0.42 -0.21 0.02 0.00 0.00 0.00 9 6 -0.03 -0.07 -0.07 -0.01 -0.01 -0.00 -0.00 -0.00 -0.00 10 6 0.09 0.15 0.11 0.01 0.01 0.01 0.00 0.00 0.00 11 6 -0.05 -0.02 -0.08 -0.00 -0.00 -0.00 -0.04 -0.05 -0.04 12 6 -0.01 0.04 -0.04 0.00 -0.00 0.00 -0.04 -0.05 -0.04 13 6 -0.03 -0.11 -0.07 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 14 6 -0.03 -0.01 0.05 0.00 -0.00 -0.00 0.04 0.05 0.04 15 6 -0.07 -0.07 -0.00 -0.00 -0.00 -0.00 0.04 0.05 0.04 16 1 0.01 -0.00 0.04 -0.00 -0.00 -0.00 -0.26 -0.33 -0.26 17 1 0.21 0.40 0.32 0.02 0.02 0.01 -0.26 -0.33 -0.27 18 1 0.31 0.33 0.27 0.02 0.02 0.02 0.01 0.01 0.01 19 1 0.21 0.41 0.27 0.02 0.02 0.01 0.27 0.34 0.26 20 1 0.01 0.00 -0.03 -0.00 -0.00 -0.00 0.26 0.33 0.25 21 8 0.03 0.03 -0.03 0.00 0.00 0.00 -0.00 0.00 0.00 22 8 0.02 -0.02 0.05 0.00 -0.00 0.00 -0.00 0.00 -0.00 23 1 -0.01 -0.10 0.09 0.00 0.01 -0.01 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 867.4919 939.2753 990.8192 Red. masses -- 2.1344 1.4436 1.3763 Frc consts -- 0.9464 0.7504 0.7961 IR Inten -- 14.9081 0.8495 0.0539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.04 -0.08 0.00 0.00 -0.00 0.00 0.00 0.00 2 6 0.20 0.11 -0.03 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 1 0.80 0.02 0.23 -0.01 0.00 -0.00 0.00 -0.00 0.00 4 1 -0.04 -0.10 0.13 0.00 0.00 0.00 -0.00 -0.00 0.00 5 1 -0.04 -0.16 0.07 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 6 8 -0.06 -0.09 0.06 0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 -0.25 -0.07 -0.01 0.01 0.00 -0.00 -0.00 -0.00 0.00 8 1 -0.26 -0.07 -0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 6 -0.01 -0.01 -0.01 0.02 0.02 0.01 -0.00 -0.00 -0.00 10 6 0.01 0.01 0.01 -0.05 -0.05 -0.04 0.00 0.00 0.00 11 6 -0.00 -0.00 0.00 0.06 0.07 0.06 -0.05 -0.06 -0.05 12 6 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.05 0.06 0.05 13 6 -0.00 -0.00 -0.00 -0.06 -0.07 -0.05 0.00 -0.00 -0.00 14 6 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.05 -0.06 -0.05 15 6 0.00 0.00 0.00 0.05 0.07 0.05 0.05 0.06 0.05 16 1 -0.01 -0.02 -0.02 -0.28 -0.36 -0.29 -0.27 -0.33 -0.26 17 1 0.00 -0.00 0.00 0.00 -0.02 -0.01 0.25 0.32 0.25 18 1 0.01 0.02 0.01 0.31 0.40 0.32 0.01 0.01 0.01 19 1 0.01 0.02 0.01 0.00 -0.01 -0.00 -0.26 -0.33 -0.26 20 1 0.00 -0.00 0.00 -0.29 -0.38 -0.28 0.26 0.34 0.26 21 8 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 8 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 23 1 -0.00 0.01 -0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1006.0502 1016.2288 1036.7054 Red. masses -- 1.2998 6.2048 3.4332 Frc consts -- 0.7751 3.7754 2.1740 IR Inten -- 0.0030 6.8246 198.9944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.06 0.03 -0.00 2 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.02 -0.03 3 1 -0.00 -0.00 -0.00 0.02 0.00 0.01 0.07 0.00 0.03 4 1 0.00 0.00 -0.00 -0.02 -0.01 0.00 -0.09 -0.03 0.01 5 1 0.00 0.00 0.00 -0.02 -0.01 -0.00 -0.10 -0.04 -0.00 6 8 -0.00 -0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.03 0.02 7 1 -0.00 -0.00 0.00 0.01 0.00 0.00 0.05 0.00 0.01 8 1 0.00 0.00 -0.00 0.01 0.01 0.00 0.04 -0.00 0.02 9 6 -0.00 -0.00 -0.00 -0.01 0.02 -0.02 -0.06 0.12 -0.07 10 6 0.01 0.00 0.00 -0.03 0.03 0.01 -0.08 0.07 0.00 11 6 -0.02 -0.03 -0.02 -0.23 -0.06 0.31 -0.02 0.06 -0.06 12 6 0.04 0.06 0.04 -0.00 -0.02 0.02 0.03 -0.17 0.19 13 6 -0.05 -0.06 -0.05 0.34 -0.22 -0.06 0.06 -0.02 -0.03 14 6 0.04 0.06 0.05 -0.00 0.01 -0.01 0.08 0.09 -0.19 15 6 -0.02 -0.03 -0.02 -0.11 0.27 -0.24 -0.03 -0.07 0.11 16 1 0.16 0.21 0.16 -0.08 0.30 -0.25 -0.21 -0.01 0.23 17 1 -0.27 -0.34 -0.27 -0.05 0.06 -0.05 -0.14 0.34 -0.30 18 1 0.28 0.36 0.28 0.36 -0.23 -0.09 0.09 0.02 -0.11 19 1 -0.26 -0.34 -0.26 -0.03 -0.00 0.07 -0.15 -0.13 0.33 20 1 0.15 0.19 0.14 -0.25 -0.05 0.32 -0.26 0.34 -0.17 21 8 0.00 0.00 0.00 0.02 -0.00 -0.01 0.04 -0.00 -0.05 22 8 0.00 0.00 0.00 0.01 -0.03 0.02 0.01 -0.10 0.09 23 1 -0.00 -0.00 -0.00 0.01 0.01 -0.02 0.05 0.13 -0.17 31 32 33 A A A Frequencies -- 1042.3488 1058.7169 1096.2174 Red. masses -- 2.8828 2.6542 1.6205 Frc consts -- 1.8454 1.7529 1.1474 IR Inten -- 120.2046 221.4612 12.6628 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.09 0.01 -0.04 0.00 -0.01 -0.00 0.01 -0.01 2 6 -0.15 0.09 -0.11 0.02 -0.02 0.02 0.00 -0.01 0.00 3 1 0.38 0.00 0.11 -0.08 0.00 -0.02 -0.02 0.00 -0.00 4 1 -0.49 -0.18 0.05 0.10 0.04 -0.01 0.02 0.01 -0.00 5 1 -0.43 -0.23 0.00 0.05 0.05 -0.00 0.01 0.01 -0.00 6 8 -0.09 -0.11 0.06 0.02 0.01 0.00 0.00 -0.00 0.01 7 1 0.21 -0.00 0.06 -0.03 0.01 -0.02 -0.00 0.01 -0.01 8 1 0.19 0.02 0.06 -0.02 -0.01 -0.01 -0.00 0.00 -0.00 9 6 -0.02 -0.01 -0.01 -0.09 0.17 -0.09 -0.02 0.04 -0.02 10 6 0.00 0.00 0.00 -0.08 0.09 -0.01 -0.06 0.01 0.05 11 6 0.01 -0.02 0.02 -0.02 -0.05 0.08 0.09 -0.04 -0.04 12 6 0.00 0.03 -0.04 0.06 -0.02 -0.04 -0.03 0.04 -0.02 13 6 -0.03 0.02 0.01 -0.08 0.08 -0.02 -0.03 -0.04 0.07 14 6 -0.01 -0.02 0.04 -0.01 -0.05 0.07 0.07 -0.00 -0.07 15 6 0.02 0.00 -0.02 0.05 -0.02 -0.04 -0.07 0.07 -0.02 16 1 0.11 -0.01 -0.07 0.39 -0.10 -0.27 -0.33 0.15 0.15 17 1 0.05 -0.10 0.07 0.14 -0.22 0.15 0.23 -0.18 -0.01 18 1 -0.04 0.02 0.01 -0.05 0.17 -0.17 -0.10 -0.26 0.43 19 1 0.09 0.01 -0.10 0.40 -0.11 -0.27 -0.19 0.08 0.09 20 1 0.08 -0.10 0.05 0.13 -0.20 0.16 0.43 -0.42 0.12 21 8 0.00 0.00 0.00 0.05 -0.01 -0.06 0.02 -0.00 -0.03 22 8 0.00 0.00 0.01 0.01 -0.13 0.12 0.00 -0.03 0.03 23 1 -0.00 0.02 -0.03 0.07 0.22 -0.28 0.02 0.05 -0.06 34 35 36 A A A Frequencies -- 1134.0204 1164.0909 1174.0639 Red. masses -- 3.3424 1.6257 1.1328 Frc consts -- 2.5325 1.2980 0.9200 IR Inten -- 178.7278 8.3179 4.6217 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.28 -0.20 -0.04 0.11 0.15 0.00 -0.01 -0.01 2 6 0.01 -0.11 0.09 0.02 -0.07 -0.09 -0.00 0.00 0.00 3 1 -0.47 -0.02 -0.12 -0.02 0.13 0.17 0.00 -0.01 -0.01 4 1 0.34 0.20 -0.15 0.32 0.05 0.19 -0.01 -0.00 -0.01 5 1 0.28 0.28 -0.05 -0.39 0.05 -0.03 0.02 -0.00 0.00 6 8 -0.04 -0.19 0.13 0.01 -0.03 -0.05 -0.00 0.00 0.00 7 1 0.12 0.28 -0.23 -0.05 0.25 -0.46 -0.00 -0.01 0.03 8 1 0.09 0.23 -0.15 0.12 -0.50 0.21 -0.01 0.02 -0.01 9 6 -0.02 -0.04 0.00 -0.00 0.00 0.00 -0.01 0.01 -0.00 10 6 0.02 -0.01 -0.00 0.02 -0.01 -0.00 0.01 -0.01 0.00 11 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.01 12 6 -0.00 0.00 -0.00 0.00 0.01 -0.01 0.05 -0.00 -0.04 13 6 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.04 0.06 14 6 -0.01 -0.00 0.01 -0.01 -0.00 0.01 -0.03 0.03 -0.01 15 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 16 1 -0.01 -0.00 0.01 -0.04 0.01 0.03 0.02 -0.00 -0.02 17 1 -0.02 0.02 0.00 -0.01 0.00 0.00 -0.23 0.26 -0.10 18 1 0.01 0.01 -0.02 -0.00 -0.02 0.03 -0.12 -0.35 0.57 19 1 -0.01 0.01 0.00 0.02 0.00 -0.02 0.45 -0.11 -0.31 20 1 -0.04 0.05 -0.02 -0.03 0.04 -0.02 -0.18 0.21 -0.09 21 8 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 22 8 0.00 0.02 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 23 1 -0.01 0.03 -0.03 0.01 0.04 -0.03 0.01 0.05 -0.05 37 38 39 A A A Frequencies -- 1179.1202 1198.6197 1292.3250 Red. masses -- 1.4187 1.5070 1.0877 Frc consts -- 1.1621 1.2757 1.0703 IR Inten -- 105.2084 75.2638 1.6093 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.01 0.00 -0.01 -0.00 -0.01 0.01 0.01 2 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.05 -0.06 3 1 -0.01 0.01 0.01 0.00 -0.00 -0.00 -0.01 0.05 0.06 4 1 0.04 0.01 0.01 -0.01 -0.00 -0.00 0.20 0.03 0.09 5 1 -0.02 0.01 -0.00 0.00 -0.00 0.00 -0.21 0.03 -0.03 6 8 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.01 0.01 0.03 7 1 0.00 0.03 -0.05 -0.01 -0.02 0.02 -0.51 -0.34 0.14 8 1 0.02 -0.03 0.01 -0.01 0.00 -0.00 0.55 0.42 -0.13 9 6 0.03 -0.04 0.01 -0.02 0.03 -0.01 0.00 0.00 -0.01 10 6 -0.12 0.08 0.03 0.12 -0.07 -0.04 0.00 -0.00 -0.00 11 6 0.00 -0.01 0.01 0.04 -0.04 0.01 0.00 -0.00 0.00 12 6 0.01 -0.04 0.04 -0.06 0.04 0.00 0.00 0.00 -0.00 13 6 -0.02 0.00 0.02 0.01 -0.01 0.00 -0.00 -0.00 0.00 14 6 -0.00 0.04 -0.05 -0.07 0.04 0.02 -0.00 0.00 0.00 15 6 0.04 -0.01 -0.02 0.05 -0.02 -0.02 0.00 -0.00 0.00 16 1 0.50 -0.13 -0.34 0.19 -0.06 -0.12 -0.01 0.00 0.00 17 1 -0.22 0.30 -0.15 -0.40 0.41 -0.13 -0.00 0.00 0.00 18 1 -0.04 -0.06 0.11 -0.00 -0.04 0.06 -0.00 -0.00 0.00 19 1 -0.06 -0.02 0.09 -0.39 0.13 0.22 -0.00 0.00 0.00 20 1 0.25 -0.29 0.13 0.18 -0.21 0.08 -0.00 -0.00 -0.00 21 8 -0.00 -0.01 0.01 0.00 0.01 -0.01 -0.00 0.00 0.01 22 8 0.03 0.02 -0.04 -0.03 -0.02 0.05 0.00 0.00 -0.00 23 1 -0.05 -0.32 0.32 0.05 0.35 -0.36 -0.00 -0.01 0.01 40 41 42 A A A Frequencies -- 1323.4165 1345.5225 1348.8518 Red. masses -- 4.2020 1.9273 1.8797 Frc consts -- 4.3361 2.0558 2.0150 IR Inten -- 3.2755 31.2901 77.8335 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.01 0.00 0.00 -0.01 -0.01 -0.00 2 6 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 3 1 -0.00 -0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 4 1 0.01 0.00 -0.00 0.01 0.00 0.00 -0.02 -0.01 -0.00 5 1 0.00 0.01 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.00 6 8 0.00 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.01 0.00 7 1 -0.05 -0.04 0.03 -0.07 -0.05 0.03 0.08 0.05 -0.02 8 1 -0.03 -0.02 0.01 -0.03 -0.03 0.01 0.04 0.03 -0.02 9 6 0.01 -0.04 0.04 0.06 -0.11 0.07 -0.09 0.16 -0.09 10 6 -0.08 -0.15 0.28 -0.06 0.02 0.03 0.05 -0.08 0.05 11 6 -0.09 0.13 -0.07 0.07 -0.06 0.01 0.08 -0.07 0.01 12 6 0.16 -0.03 -0.12 -0.04 0.01 0.03 -0.01 0.03 -0.03 13 6 -0.03 -0.09 0.14 0.02 0.06 -0.09 0.01 0.03 -0.04 14 6 -0.11 0.15 -0.08 0.06 -0.04 -0.01 -0.02 0.01 0.00 15 6 0.13 -0.01 -0.10 -0.12 0.04 0.06 -0.03 0.02 0.00 16 1 0.24 -0.05 -0.19 0.48 -0.10 -0.34 0.26 -0.05 -0.20 17 1 0.31 -0.33 0.10 0.18 -0.17 0.04 0.11 -0.13 0.06 18 1 0.03 0.10 -0.15 -0.05 -0.13 0.22 -0.05 -0.12 0.20 19 1 -0.35 0.11 0.22 -0.11 0.02 0.07 -0.34 0.12 0.19 20 1 -0.13 0.16 -0.09 -0.24 0.29 -0.14 -0.30 0.36 -0.17 21 8 0.04 0.00 -0.06 0.02 0.02 -0.06 -0.01 -0.03 0.05 22 8 -0.03 0.01 0.02 -0.04 0.02 0.02 0.04 -0.03 -0.01 23 1 0.03 0.26 -0.25 0.05 0.36 -0.34 -0.06 -0.39 0.37 43 44 45 A A A Frequencies -- 1368.5261 1379.5561 1465.0136 Red. masses -- 1.2539 1.2361 1.0448 Frc consts -- 1.3836 1.3860 1.3212 IR Inten -- 8.4574 72.6579 5.8755 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 0.01 -0.11 -0.06 0.02 0.01 -0.01 -0.01 2 6 -0.14 -0.02 -0.02 -0.02 0.03 -0.03 0.01 -0.02 -0.05 3 1 0.53 -0.13 0.21 0.15 0.01 0.03 -0.21 0.44 0.50 4 1 0.46 0.31 0.12 0.01 -0.00 0.11 -0.25 -0.31 0.37 5 1 0.53 0.06 -0.13 0.06 -0.10 -0.01 0.35 0.23 -0.14 6 8 0.00 0.01 -0.01 0.01 -0.02 0.02 -0.00 -0.00 0.00 7 1 -0.07 -0.05 -0.02 0.58 0.39 -0.13 -0.02 -0.01 -0.08 8 1 -0.09 -0.02 0.03 0.53 0.33 -0.13 -0.10 0.10 -0.02 9 6 -0.00 0.00 -0.00 0.02 -0.01 0.01 0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.00 11 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 13 6 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 14 6 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 15 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 16 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.00 -0.00 0.00 17 1 -0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 18 1 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 19 1 -0.01 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 0.00 20 1 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 21 8 -0.00 -0.00 0.00 -0.00 0.00 -0.01 -0.00 0.00 0.00 22 8 0.00 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 0.00 23 1 -0.00 -0.01 0.01 0.01 0.07 -0.06 0.00 0.00 -0.00 46 47 48 A A A Frequencies -- 1469.8169 1478.8247 1492.4419 Red. masses -- 1.0522 2.1421 1.0880 Frc consts -- 1.3393 2.7601 1.4278 IR Inten -- 9.9926 12.4741 6.4677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.03 0.00 -0.00 0.00 -0.03 0.05 -0.05 2 6 -0.00 -0.04 0.01 0.00 -0.01 0.00 -0.01 0.03 -0.02 3 1 0.20 0.07 0.26 0.03 -0.00 0.02 -0.20 0.03 -0.11 4 1 -0.14 0.02 -0.39 -0.02 0.01 -0.08 0.11 -0.05 0.42 5 1 -0.10 0.53 -0.08 -0.03 0.08 -0.01 0.20 -0.40 0.03 6 8 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 1 0.16 -0.03 0.43 0.00 0.00 -0.02 0.08 -0.07 0.51 8 1 0.28 -0.35 0.01 -0.01 0.01 0.00 0.25 -0.46 0.02 9 6 -0.01 0.00 0.00 0.03 -0.03 -0.00 -0.01 -0.00 0.01 10 6 -0.00 -0.00 0.00 0.03 0.08 -0.13 0.00 0.00 -0.01 11 6 0.00 -0.00 -0.00 -0.08 0.02 0.06 -0.01 0.00 0.00 12 6 -0.00 0.00 0.00 0.12 -0.08 -0.01 0.01 -0.00 -0.00 13 6 -0.00 -0.00 0.00 0.03 0.06 -0.11 0.00 0.00 -0.01 14 6 0.00 -0.00 -0.00 -0.12 0.08 0.02 -0.01 0.00 0.00 15 6 -0.00 0.00 -0.00 0.05 -0.07 0.04 0.00 -0.00 0.00 16 1 0.00 0.00 -0.00 -0.07 -0.06 0.14 -0.01 -0.00 0.01 17 1 -0.01 0.02 -0.01 0.25 -0.35 0.20 0.01 -0.01 0.01 18 1 0.00 0.01 -0.02 -0.11 -0.34 0.54 -0.01 -0.02 0.03 19 1 0.01 -0.00 -0.01 -0.30 0.02 0.28 -0.02 0.00 0.02 20 1 0.00 0.00 -0.00 0.05 -0.14 0.14 0.01 -0.01 0.01 21 8 0.00 -0.00 -0.00 -0.02 0.00 0.02 0.00 -0.00 -0.00 22 8 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 23 1 -0.00 -0.01 0.01 0.01 0.02 -0.02 -0.00 -0.02 0.01 49 50 51 A A A Frequencies -- 1524.2813 1611.4385 1634.5142 Red. masses -- 2.2085 5.5511 5.5306 Frc consts -- 3.0233 8.4929 8.7056 IR Inten -- 18.8827 53.9151 15.3581 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 3 1 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 4 1 0.00 -0.00 0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 5 1 0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 6 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 7 1 0.00 -0.00 0.01 -0.00 -0.01 0.03 -0.01 -0.00 0.00 8 1 0.00 -0.01 -0.00 -0.00 -0.04 0.00 0.00 -0.00 0.00 9 6 -0.01 0.03 -0.03 0.10 -0.03 -0.09 -0.01 -0.03 0.05 10 6 0.11 -0.08 -0.01 0.04 0.15 -0.23 -0.16 0.13 0.00 11 6 -0.04 0.09 -0.07 0.04 -0.14 0.14 0.23 -0.21 0.04 12 6 -0.11 0.01 0.10 0.11 0.06 -0.19 -0.23 0.12 0.08 13 6 0.08 -0.06 -0.01 -0.08 -0.18 0.30 0.11 -0.09 0.00 14 6 -0.07 0.11 -0.07 0.01 0.12 -0.16 -0.22 0.19 -0.03 15 6 -0.08 -0.01 0.09 -0.14 -0.03 0.17 0.25 -0.12 -0.09 16 1 0.39 -0.14 -0.22 0.28 -0.14 -0.10 -0.28 0.01 0.27 17 1 0.33 -0.34 0.09 0.19 -0.07 -0.10 0.18 -0.27 0.16 18 1 0.11 -0.05 -0.05 0.08 0.28 -0.43 0.13 -0.06 -0.05 19 1 0.42 -0.13 -0.25 -0.21 0.16 0.01 0.23 0.00 -0.23 20 1 0.29 -0.28 0.07 -0.23 0.17 0.02 -0.21 0.31 -0.17 21 8 -0.01 -0.00 0.02 -0.06 0.00 0.08 0.02 0.00 -0.04 22 8 0.00 -0.00 0.00 -0.01 -0.00 0.01 0.00 0.00 -0.00 23 1 -0.01 -0.01 0.01 0.02 0.08 -0.09 0.00 -0.02 0.02 52 53 54 A A A Frequencies -- 1669.4044 2743.8657 2802.6318 Red. masses -- 8.1465 1.0795 1.0678 Frc consts -- 13.3765 4.7884 4.9418 IR Inten -- 622.9493 407.3174 217.7723 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.02 0.01 0.04 -0.06 -0.03 -0.02 -0.01 -0.07 2 6 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 3 1 0.03 -0.01 0.01 -0.00 -0.02 0.01 0.00 0.02 -0.02 4 1 -0.01 0.00 -0.01 0.02 -0.02 -0.01 0.01 -0.02 -0.00 5 1 -0.02 0.01 -0.00 -0.01 -0.00 -0.03 -0.00 -0.01 -0.03 6 8 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.00 0.01 -0.00 7 1 0.01 0.02 -0.09 -0.49 0.83 0.23 0.05 -0.11 -0.05 8 1 0.02 0.15 -0.01 0.04 -0.01 0.11 0.12 0.16 0.97 9 6 -0.40 0.03 0.49 0.00 0.00 0.00 -0.00 -0.00 -0.00 10 6 0.13 0.01 -0.15 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.03 -0.02 0.05 -0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 0.05 0.01 -0.06 0.00 0.00 -0.00 -0.00 -0.00 0.00 13 6 -0.02 -0.04 0.07 -0.00 0.00 -0.00 0.00 0.00 -0.00 14 6 -0.00 0.03 -0.04 0.00 -0.00 0.00 -0.00 0.00 -0.00 15 6 -0.06 -0.02 0.07 -0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.11 -0.06 -0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 17 1 0.06 -0.03 -0.02 0.00 0.00 -0.00 -0.00 -0.00 0.00 18 1 0.01 0.05 -0.08 -0.00 0.00 -0.00 0.00 -0.00 -0.00 19 1 -0.10 0.05 0.04 0.00 -0.00 0.00 0.00 0.00 -0.00 20 1 -0.04 -0.02 0.07 0.00 -0.00 -0.00 0.00 -0.00 -0.00 21 8 0.19 0.01 -0.31 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 8 0.05 0.00 -0.05 -0.00 -0.00 0.00 0.00 0.00 0.00 23 1 -0.05 -0.39 0.40 0.00 0.00 -0.00 -0.00 -0.00 0.00 55 56 57 A A A Frequencies -- 2983.7009 3040.6826 3052.7265 Red. masses -- 1.0355 1.0980 1.1024 Frc consts -- 5.4312 5.9811 6.0530 IR Inten -- 117.9462 107.9571 97.2564 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 2 6 -0.05 -0.02 0.00 0.01 -0.07 0.06 0.02 -0.06 -0.07 3 1 0.22 0.56 -0.39 0.23 0.53 -0.36 0.01 0.01 -0.03 4 1 0.25 -0.41 -0.13 -0.25 0.38 0.15 -0.38 0.59 0.18 5 1 0.07 0.09 0.48 -0.09 -0.12 -0.52 0.12 0.12 0.66 6 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 7 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.02 0.03 0.01 8 1 -0.01 -0.00 -0.02 -0.00 -0.00 -0.02 0.00 0.01 0.04 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 12 6 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 13 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 14 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 15 6 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 17 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 18 1 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 19 1 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 20 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 21 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 22 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 23 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 58 59 60 A A A Frequencies -- 3160.1382 3168.4746 3181.5432 Red. masses -- 1.0858 1.0895 1.0942 Frc consts -- 6.3886 6.4443 6.5257 IR Inten -- 0.5543 23.3099 34.9556 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 8 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 7 1 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 8 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 9 6 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 10 6 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 11 6 0.01 0.00 -0.01 -0.01 -0.00 0.01 -0.01 -0.00 0.02 12 6 0.01 -0.03 0.03 -0.01 0.04 -0.04 -0.01 0.02 -0.02 13 6 -0.04 0.03 0.01 -0.00 -0.00 0.00 -0.06 0.04 0.01 14 6 0.03 0.01 -0.04 0.03 0.01 -0.05 -0.02 -0.01 0.03 15 6 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.00 0.01 -0.01 16 1 -0.03 0.08 -0.07 -0.04 0.11 -0.10 0.05 -0.14 0.12 17 1 -0.30 -0.10 0.42 -0.40 -0.13 0.55 0.23 0.08 -0.33 18 1 0.51 -0.33 -0.09 0.02 -0.01 -0.01 0.64 -0.41 -0.11 19 1 -0.14 0.40 -0.36 0.17 -0.48 0.44 0.09 -0.26 0.25 20 1 -0.07 -0.02 0.10 0.10 0.03 -0.14 0.14 0.04 -0.20 21 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 22 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 23 1 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 61 62 63 A A A Frequencies -- 3195.8875 3201.2086 3778.0199 Red. masses -- 1.0924 1.0927 1.0647 Frc consts -- 6.5736 6.5973 8.9534 IR Inten -- 13.4580 7.2306 97.4541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 2 6 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 3 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 8 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 7 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 9 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 10 6 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 11 6 0.05 0.01 -0.07 0.01 0.00 -0.01 -0.00 0.00 0.00 12 6 -0.01 0.02 -0.02 -0.00 0.01 -0.00 0.00 0.00 -0.00 13 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.00 0.00 14 6 -0.00 -0.00 0.00 -0.02 -0.00 0.02 -0.00 -0.00 0.00 15 6 -0.00 0.01 -0.01 0.02 -0.06 0.05 0.00 -0.00 -0.00 16 1 0.04 -0.12 0.11 -0.24 0.68 -0.62 0.00 -0.00 0.00 17 1 0.01 0.00 -0.01 0.15 0.04 -0.20 0.00 0.00 -0.00 18 1 0.09 -0.06 -0.02 0.08 -0.05 -0.01 0.00 -0.00 -0.00 19 1 0.07 -0.20 0.18 0.02 -0.06 0.05 -0.00 -0.00 0.00 20 1 -0.53 -0.16 0.75 -0.08 -0.02 0.11 0.00 0.00 -0.00 21 8 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 22 8 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.05 0.03 0.02 23 1 0.00 0.00 -0.00 0.00 0.00 -0.00 0.82 -0.49 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 8 and mass 15.99491 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 167.07082 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1311.957561 3005.568737 3430.873038 X 0.999779 0.020946 -0.001680 Y -0.020997 0.998950 -0.040711 Z 0.000826 0.040737 0.999170 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06602 0.02882 0.02525 Rotational constants (GHZ): 1.37561 0.60047 0.52603 1 imaginary frequencies ignored. Zero-point vibrational energy 474723.1 (Joules/Mol) 113.46155 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 46.63 68.92 88.36 122.30 214.95 (Kelvin) 275.73 309.59 349.17 418.34 534.27 562.95 601.86 644.92 701.05 722.11 900.94 912.14 929.56 1015.36 1100.88 1126.67 1147.93 1234.79 1248.13 1351.41 1425.57 1447.48 1462.13 1491.59 1499.71 1523.26 1577.21 1631.60 1674.87 1689.22 1696.49 1724.55 1859.37 1904.10 1935.91 1940.70 1969.00 1984.87 2107.83 2114.74 2127.70 2147.29 2193.10 2318.50 2351.70 2401.90 3947.81 4032.36 4292.88 4374.86 4392.19 4546.73 4558.73 4577.53 4598.17 4605.83 5435.73 Zero-point correction= 0.180812 (Hartree/Particle) Thermal correction to Energy= 0.192656 Thermal correction to Enthalpy= 0.193600 Thermal correction to Gibbs Free Energy= 0.141400 Sum of electronic and zero-point Energies= -575.373040 Sum of electronic and thermal Energies= -575.361197 Sum of electronic and thermal Enthalpies= -575.360253 Sum of electronic and thermal Free Energies= -575.412453 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 120.893 43.348 109.864 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.248 Rotational 0.889 2.981 30.982 Vibrational 119.116 37.386 37.635 Vibration 1 0.594 1.983 5.676 Vibration 2 0.595 1.978 4.902 Vibration 3 0.597 1.973 4.411 Vibration 4 0.601 1.960 3.772 Vibration 5 0.618 1.903 2.680 Vibration 6 0.634 1.851 2.212 Vibration 7 0.645 1.818 1.999 Vibration 8 0.659 1.775 1.783 Vibration 9 0.687 1.691 1.470 Vibration 10 0.743 1.531 1.074 Vibration 11 0.759 1.489 0.995 Vibration 12 0.781 1.430 0.898 Vibration 13 0.807 1.365 0.801 Vibration 14 0.843 1.278 0.691 Vibration 15 0.857 1.246 0.653 Q Log10(Q) Ln(Q) Total Bot 0.913457D-65 -65.039312 -149.758550 Total V=0 0.134458D+19 18.128587 41.742614 Vib (Bot) 0.817358D-79 -79.087588 -182.105901 Vib (Bot) 1 0.638769D+01 0.805344 1.854372 Vib (Bot) 2 0.431610D+01 0.635092 1.462353 Vib (Bot) 3 0.336209D+01 0.526609 1.212562 Vib (Bot) 4 0.242092D+01 0.383980 0.884146 Vib (Bot) 5 0.135748D+01 0.132735 0.305633 Vib (Bot) 6 0.104370D+01 0.018578 0.042776 Vib (Bot) 7 0.921099D+00 -0.035694 -0.082188 Vib (Bot) 8 0.806975D+00 -0.093140 -0.214463 Vib (Bot) 9 0.657434D+00 -0.182148 -0.419410 Vib (Bot) 10 0.489829D+00 -0.309956 -0.713700 Vib (Bot) 11 0.458427D+00 -0.338730 -0.779954 Vib (Bot) 12 0.420293D+00 -0.376448 -0.866803 Vib (Bot) 13 0.383122D+00 -0.416663 -0.959402 Vib (Bot) 14 0.341101D+00 -0.467117 -1.075576 Vib (Bot) 15 0.326919D+00 -0.485559 -1.118042 Vib (V=0) 0.120313D+05 4.080311 9.395263 Vib (V=0) 1 0.690722D+01 0.839304 1.932568 Vib (V=0) 2 0.484497D+01 0.685291 1.577941 Vib (V=0) 3 0.389906D+01 0.590960 1.360736 Vib (V=0) 4 0.297201D+01 0.473050 1.089238 Vib (V=0) 5 0.194664D+01 0.289285 0.666104 Vib (V=0) 6 0.165729D+01 0.219398 0.505183 Vib (V=0) 7 0.154806D+01 0.189787 0.437000 Vib (V=0) 8 0.144932D+01 0.161164 0.371094 Vib (V=0) 9 0.132597D+01 0.122532 0.282141 Vib (V=0) 10 0.119995D+01 0.079164 0.182281 Vib (V=0) 11 0.117835D+01 0.071273 0.164113 Vib (V=0) 12 0.115318D+01 0.061898 0.142525 Vib (V=0) 13 0.112991D+01 0.053043 0.122135 Vib (V=0) 14 0.110527D+01 0.043468 0.100088 Vib (V=0) 15 0.109739D+01 0.040361 0.092936 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.848799D+08 7.928805 18.256748 Rotational 0.131665D+07 6.119471 14.090603 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014787 -0.000005708 0.000000142 2 6 0.000001542 0.000001762 -0.000002035 3 1 -0.000002585 -0.000002934 0.000002214 4 1 0.000003546 0.000000196 -0.000000843 5 1 -0.000000645 0.000004339 -0.000001389 6 8 0.000003855 0.000002385 0.000006379 7 1 0.000002008 0.000003223 0.000000002 8 1 0.000004439 -0.000004122 -0.000004296 9 6 0.000011152 -0.000002061 0.000004192 10 6 -0.000000986 -0.000002365 -0.000006797 11 6 -0.000002830 -0.000003587 0.000006306 12 6 -0.000003638 -0.000001131 0.000001889 13 6 -0.000004566 0.000001598 0.000001427 14 6 -0.000002049 0.000003160 -0.000000198 15 6 0.000002287 0.000001256 0.000002157 16 1 0.000003192 0.000004125 -0.000003187 17 1 -0.000002262 0.000006069 -0.000001300 18 1 -0.000006151 0.000002552 0.000002794 19 1 -0.000005621 -0.000003110 0.000005442 20 1 -0.000000758 -0.000005162 0.000001033 21 8 0.000005740 -0.000000911 -0.000005859 22 8 0.000001730 0.000002058 -0.000001300 23 1 0.000007386 -0.000001632 -0.000006772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014787 RMS 0.000004149 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006915 RMS 0.000001977 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00245 0.00154 0.00267 0.00403 0.00453 Eigenvalues --- 0.00592 0.01641 0.01713 0.01759 0.02001 Eigenvalues --- 0.02331 0.02417 0.02643 0.02857 0.02912 Eigenvalues --- 0.04333 0.04393 0.04933 0.05934 0.06844 Eigenvalues --- 0.07188 0.07854 0.10025 0.10650 0.11047 Eigenvalues --- 0.11333 0.11511 0.11534 0.11897 0.12333 Eigenvalues --- 0.12555 0.12625 0.13857 0.15792 0.16156 Eigenvalues --- 0.19426 0.19491 0.19586 0.20759 0.22585 Eigenvalues --- 0.23127 0.25503 0.26490 0.27528 0.28264 Eigenvalues --- 0.31263 0.32347 0.32383 0.33356 0.34833 Eigenvalues --- 0.35336 0.35514 0.35691 0.36182 0.36621 Eigenvalues --- 0.39588 0.40707 0.41208 0.45350 0.45597 Eigenvalues --- 0.49977 0.51685 0.73552 Eigenvectors required to have negative eigenvalues: R8 D24 D21 D20 D18 1 -0.89389 -0.18179 -0.15780 -0.14973 0.12550 D12 D19 D10 D11 A15 1 0.12025 0.11743 0.11504 0.11434 0.10548 Angle between quadratic step and forces= 71.00 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049757 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91022 0.00000 0.00000 0.00001 0.00001 2.91022 R2 2.59343 -0.00001 0.00000 -0.00002 -0.00002 2.59342 R3 2.10918 -0.00000 0.00000 -0.00002 -0.00002 2.10916 R4 2.10323 0.00001 0.00000 0.00003 0.00003 2.10326 R5 2.07357 -0.00000 0.00000 -0.00000 -0.00000 2.07356 R6 2.06892 0.00000 0.00000 0.00000 0.00000 2.06893 R7 2.06932 0.00000 0.00000 0.00000 0.00000 2.06932 R8 4.31656 0.00000 0.00000 -0.00009 -0.00009 4.31647 R9 2.81930 0.00001 0.00000 0.00001 0.00001 2.81931 R10 2.31482 0.00000 0.00000 0.00001 0.00001 2.31483 R11 2.58383 0.00000 0.00000 0.00001 0.00001 2.58384 R12 2.64003 0.00000 0.00000 0.00000 0.00000 2.64003 R13 2.64214 -0.00000 0.00000 -0.00000 -0.00000 2.64214 R14 2.62780 0.00000 0.00000 0.00000 0.00000 2.62780 R15 2.04464 0.00000 0.00000 0.00000 0.00000 2.04464 R16 2.63212 0.00000 0.00000 0.00000 0.00000 2.63212 R17 2.04825 0.00000 0.00000 0.00000 0.00000 2.04825 R18 2.63383 -0.00000 0.00000 -0.00000 -0.00000 2.63383 R19 2.04781 0.00000 0.00000 -0.00000 -0.00000 2.04781 R20 2.62710 0.00000 0.00000 -0.00000 -0.00000 2.62710 R21 2.04822 0.00000 0.00000 0.00000 0.00000 2.04822 R22 2.04376 -0.00000 0.00000 -0.00000 -0.00000 2.04376 R23 1.82924 -0.00000 0.00000 -0.00000 -0.00000 1.82924 A1 1.98782 -0.00001 0.00000 -0.00003 -0.00003 1.98779 A2 1.86322 0.00000 0.00000 0.00000 0.00000 1.86322 A3 1.86308 0.00000 0.00000 -0.00001 -0.00001 1.86307 A4 1.96846 0.00000 0.00000 0.00004 0.00004 1.96850 A5 1.93921 0.00000 0.00000 0.00002 0.00002 1.93923 A6 1.83196 -0.00000 0.00000 -0.00002 -0.00002 1.83193 A7 1.94602 -0.00000 0.00000 0.00001 0.00001 1.94603 A8 1.92650 0.00000 0.00000 0.00003 0.00003 1.92653 A9 1.93296 -0.00000 0.00000 -0.00004 -0.00004 1.93292 A10 1.88872 0.00000 0.00000 0.00001 0.00001 1.88873 A11 1.88598 0.00000 0.00000 0.00000 0.00000 1.88598 A12 1.88168 -0.00000 0.00000 -0.00001 -0.00001 1.88166 A13 1.93127 -0.00001 0.00000 0.00003 0.00003 1.93130 A14 1.59804 -0.00000 0.00000 -0.00001 -0.00001 1.59803 A15 1.78782 0.00000 0.00000 0.00009 0.00009 1.78791 A16 1.61400 -0.00000 0.00000 -0.00002 -0.00002 1.61398 A17 2.15428 0.00000 0.00000 0.00000 0.00000 2.15428 A18 1.96850 -0.00000 0.00000 -0.00001 -0.00001 1.96849 A19 2.10887 -0.00000 0.00000 -0.00002 -0.00002 2.10885 A20 2.06900 0.00001 0.00000 0.00002 0.00002 2.06903 A21 2.13574 -0.00000 0.00000 -0.00002 -0.00002 2.13572 A22 2.07738 -0.00000 0.00000 -0.00000 -0.00000 2.07738 A23 2.10384 0.00000 0.00000 -0.00000 -0.00000 2.10384 A24 2.07444 0.00000 0.00000 0.00001 0.00001 2.07445 A25 2.10491 -0.00000 0.00000 -0.00001 -0.00001 2.10490 A26 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A27 2.09080 -0.00000 0.00000 -0.00000 -0.00000 2.09080 A28 2.09496 -0.00000 0.00000 -0.00000 -0.00000 2.09496 A29 2.08681 -0.00000 0.00000 -0.00000 -0.00000 2.08681 A30 2.09853 0.00000 0.00000 0.00000 0.00000 2.09853 A31 2.09783 0.00000 0.00000 0.00000 0.00000 2.09783 A32 2.09950 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A33 2.09425 0.00000 0.00000 0.00000 0.00000 2.09425 A34 2.08944 0.00000 0.00000 -0.00000 -0.00000 2.08944 A35 2.10123 0.00000 0.00000 0.00001 0.00001 2.10124 A36 2.08779 -0.00000 0.00000 -0.00001 -0.00001 2.08778 A37 2.09414 -0.00000 0.00000 0.00000 0.00000 2.09414 A38 1.85073 -0.00000 0.00000 -0.00001 -0.00001 1.85072 D1 -3.13606 -0.00000 0.00000 -0.00042 -0.00042 -3.13648 D2 -1.03620 0.00000 0.00000 -0.00038 -0.00038 -1.03658 D3 1.04635 -0.00000 0.00000 -0.00040 -0.00040 1.04595 D4 0.96285 -0.00000 0.00000 -0.00045 -0.00045 0.96240 D5 3.06271 -0.00000 0.00000 -0.00041 -0.00041 3.06230 D6 -1.13792 -0.00000 0.00000 -0.00043 -0.00043 -1.13835 D7 -0.98930 -0.00000 0.00000 -0.00042 -0.00042 -0.98973 D8 1.11056 -0.00000 0.00000 -0.00038 -0.00038 1.11018 D9 -3.09007 -0.00000 0.00000 -0.00040 -0.00040 -3.09048 D10 2.32140 -0.00000 0.00000 -0.00030 -0.00030 2.32109 D11 -1.83467 -0.00000 0.00000 -0.00030 -0.00030 -1.83497 D12 0.21677 -0.00000 0.00000 -0.00029 -0.00029 0.21648 D13 1.54346 0.00000 0.00000 -0.00056 -0.00056 1.54290 D14 -0.63431 -0.00000 0.00000 -0.00058 -0.00058 -0.63489 D15 -2.76940 -0.00000 0.00000 -0.00057 -0.00057 -2.76997 D16 -1.69249 -0.00000 0.00000 0.00015 0.00015 -1.69234 D17 1.49913 -0.00000 0.00000 0.00015 0.00015 1.49928 D18 0.15804 0.00000 0.00000 0.00025 0.00025 0.15829 D19 -2.93352 0.00000 0.00000 0.00025 0.00025 -2.93328 D20 2.96155 0.00000 0.00000 0.00018 0.00018 2.96172 D21 -0.13002 -0.00000 0.00000 0.00017 0.00017 -0.12984 D22 1.56373 0.00000 0.00000 0.00031 0.00031 1.56403 D23 -3.10091 0.00000 0.00000 0.00028 0.00028 -3.10062 D24 -0.28753 -0.00000 0.00000 0.00022 0.00022 -0.28731 D25 -3.11568 0.00000 0.00000 0.00005 0.00005 -3.11563 D26 0.02691 -0.00000 0.00000 0.00000 0.00000 0.02692 D27 -0.02241 0.00000 0.00000 0.00005 0.00005 -0.02236 D28 3.12018 0.00000 0.00000 0.00000 0.00000 3.12018 D29 3.10955 -0.00000 0.00000 -0.00007 -0.00007 3.10948 D30 -0.03933 0.00000 0.00000 -0.00002 -0.00002 -0.03935 D31 0.01822 -0.00000 0.00000 -0.00007 -0.00007 0.01815 D32 -3.13066 -0.00000 0.00000 -0.00002 -0.00002 -3.13068 D33 0.01213 -0.00000 0.00000 0.00000 0.00000 0.01213 D34 -3.13571 -0.00000 0.00000 0.00000 0.00000 -3.13570 D35 -3.13049 0.00000 0.00000 0.00005 0.00005 -3.13044 D36 0.00486 0.00000 0.00000 0.00005 0.00005 0.00492 D37 0.00262 -0.00000 0.00000 -0.00003 -0.00003 0.00259 D38 3.13795 -0.00000 0.00000 -0.00003 -0.00003 3.13792 D39 -3.13271 -0.00000 0.00000 -0.00003 -0.00003 -3.13275 D40 0.00262 -0.00000 0.00000 -0.00003 -0.00003 0.00258 D41 -0.00678 0.00000 0.00000 0.00001 0.00001 -0.00677 D42 3.13343 -0.00000 0.00000 -0.00000 -0.00000 3.13343 D43 3.14107 0.00000 0.00000 0.00001 0.00001 3.14108 D44 -0.00190 -0.00000 0.00000 -0.00000 -0.00000 -0.00190 D45 -0.00375 0.00000 0.00000 0.00004 0.00004 -0.00371 D46 -3.13803 -0.00000 0.00000 -0.00001 -0.00001 -3.13804 D47 3.13921 0.00000 0.00000 0.00005 0.00005 3.13927 D48 0.00493 -0.00000 0.00000 0.00001 0.00001 0.00494 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001928 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-6.075665D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3724 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1161 -DE/DX = 0.0 ! ! R4 R(1,8) 1.113 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0973 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,5) 1.095 -DE/DX = 0.0 ! ! R8 R(6,9) 2.2842 -DE/DX = 0.0 ! ! R9 R(9,10) 1.4919 -DE/DX = 0.0 ! ! R10 R(9,21) 1.225 -DE/DX = 0.0 ! ! R11 R(9,22) 1.3673 -DE/DX = 0.0 ! ! R12 R(10,11) 1.397 -DE/DX = 0.0 ! ! R13 R(10,15) 1.3982 -DE/DX = 0.0 ! ! R14 R(11,12) 1.3906 -DE/DX = 0.0 ! ! R15 R(11,20) 1.082 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3929 -DE/DX = 0.0 ! ! R17 R(12,19) 1.0839 -DE/DX = 0.0 ! ! R18 R(13,14) 1.3938 -DE/DX = 0.0 ! ! R19 R(13,18) 1.0837 -DE/DX = 0.0 ! ! R20 R(14,15) 1.3902 -DE/DX = 0.0 ! ! R21 R(14,17) 1.0839 -DE/DX = 0.0 ! ! R22 R(15,16) 1.0815 -DE/DX = 0.0 ! ! R23 R(22,23) 0.968 -DE/DX = 0.0 ! ! A1 A(2,1,6) 113.892 -DE/DX = 0.0 ! ! A2 A(2,1,7) 106.7547 -DE/DX = 0.0 ! ! A3 A(2,1,8) 106.7463 -DE/DX = 0.0 ! ! A4 A(6,1,7) 112.7868 -DE/DX = 0.0 ! ! A5 A(6,1,8) 111.1096 -DE/DX = 0.0 ! ! A6 A(7,1,8) 104.9619 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.4991 -DE/DX = 0.0 ! ! A8 A(1,2,4) 110.382 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.7479 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.2161 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.0587 -DE/DX = 0.0 ! ! A12 A(4,2,5) 107.8112 -DE/DX = 0.0 ! ! A13 A(1,6,9) 110.6552 -DE/DX = 0.0 ! ! A14 A(6,9,10) 91.5603 -DE/DX = 0.0 ! ! A15 A(6,9,21) 102.4397 -DE/DX = 0.0 ! ! A16 A(6,9,22) 92.4745 -DE/DX = 0.0 ! ! A17 A(10,9,21) 123.4311 -DE/DX = 0.0 ! ! A18 A(10,9,22) 112.7863 -DE/DX = 0.0 ! ! A19 A(21,9,22) 120.8284 -DE/DX = 0.0 ! ! A20 A(9,10,11) 118.5464 -DE/DX = 0.0 ! ! A21 A(9,10,15) 122.3677 -DE/DX = 0.0 ! ! A22 A(11,10,15) 119.025 -DE/DX = 0.0 ! ! A23 A(10,11,12) 120.541 -DE/DX = 0.0 ! ! A24 A(10,11,20) 118.8572 -DE/DX = 0.0 ! ! A25 A(12,11,20) 120.6018 -DE/DX = 0.0 ! ! A26 A(11,12,13) 120.1728 -DE/DX = 0.0 ! ! A27 A(11,12,19) 119.7942 -DE/DX = 0.0 ! ! A28 A(13,12,19) 120.0321 -DE/DX = 0.0 ! ! A29 A(12,13,14) 119.5652 -DE/DX = 0.0 ! ! A30 A(12,13,18) 120.2368 -DE/DX = 0.0 ! ! A31 A(14,13,18) 120.1969 -DE/DX = 0.0 ! ! A32 A(13,14,15) 120.2922 -DE/DX = 0.0 ! ! A33 A(13,14,17) 119.992 -DE/DX = 0.0 ! ! A34 A(15,14,17) 119.7158 -DE/DX = 0.0 ! ! A35 A(10,15,14) 120.3923 -DE/DX = 0.0 ! ! A36 A(10,15,16) 119.6209 -DE/DX = 0.0 ! ! A37 A(14,15,16) 119.9855 -DE/DX = 0.0 ! ! A38 A(9,22,23) 106.0382 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -179.7072 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.3915 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.9287 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 55.1413 -DE/DX = 0.0 ! ! D5 D(7,1,2,4) 175.457 -DE/DX = 0.0 ! ! D6 D(7,1,2,5) -65.2229 -DE/DX = 0.0 ! ! D7 D(8,1,2,3) -56.7071 -DE/DX = 0.0 ! ! D8 D(8,1,2,4) 63.6086 -DE/DX = 0.0 ! ! D9 D(8,1,2,5) -177.0712 -DE/DX = 0.0 ! ! D10 D(2,1,6,9) 132.9889 -DE/DX = 0.0 ! ! D11 D(7,1,6,9) -105.1359 -DE/DX = 0.0 ! ! D12 D(8,1,6,9) 12.4035 -DE/DX = 0.0 ! ! D13 D(1,6,9,10) 88.4015 -DE/DX = 0.0 ! ! D14 D(1,6,9,21) -36.3764 -DE/DX = 0.0 ! ! D15 D(1,6,9,22) -158.7076 -DE/DX = 0.0 ! ! D16 D(6,9,10,11) -96.9641 -DE/DX = 0.0 ! ! D17 D(6,9,10,15) 85.9023 -DE/DX = 0.0 ! ! D18 D(21,9,10,11) 9.0692 -DE/DX = 0.0 ! ! D19 D(21,9,10,15) -168.0644 -DE/DX = 0.0 ! ! D20 D(22,9,10,11) 169.6942 -DE/DX = 0.0 ! ! D21 D(22,9,10,15) -7.4393 -DE/DX = 0.0 ! ! D22 D(6,9,22,23) 89.6124 -DE/DX = 0.0 ! ! D23 D(10,9,22,23) -177.6526 -DE/DX = 0.0 ! ! D24 D(21,9,22,23) -16.4617 -DE/DX = 0.0 ! ! D25 D(9,10,11,12) -178.5126 -DE/DX = 0.0 ! ! D26 D(9,10,11,20) 1.5422 -DE/DX = 0.0 ! ! D27 D(15,10,11,12) -1.2814 -DE/DX = 0.0 ! ! D28 D(15,10,11,20) 178.7734 -DE/DX = 0.0 ! ! D29 D(9,10,15,14) 178.1602 -DE/DX = 0.0 ! ! D30 D(9,10,15,16) -2.2546 -DE/DX = 0.0 ! ! D31 D(11,10,15,14) 1.0399 -DE/DX = 0.0 ! ! D32 D(11,10,15,16) -179.375 -DE/DX = 0.0 ! ! D33 D(10,11,12,13) 0.6948 -DE/DX = 0.0 ! ! D34 D(10,11,12,19) -179.6626 -DE/DX = 0.0 ! ! D35 D(20,11,12,13) -179.3609 -DE/DX = 0.0 ! ! D36 D(20,11,12,19) 0.2816 -DE/DX = 0.0 ! ! D37 D(11,12,13,14) 0.1486 -DE/DX = 0.0 ! ! D38 D(11,12,13,18) 179.7897 -DE/DX = 0.0 ! ! D39 D(19,12,13,14) -179.4931 -DE/DX = 0.0 ! ! D40 D(19,12,13,18) 0.148 -DE/DX = 0.0 ! ! D41 D(12,13,14,15) -0.3882 -DE/DX = 0.0 ! ! D42 D(12,13,14,17) 179.5322 -DE/DX = 0.0 ! ! D43 D(18,13,14,15) 179.9705 -DE/DX = 0.0 ! ! D44 D(18,13,14,17) -0.1091 -DE/DX = 0.0 ! ! D45 D(13,14,15,10) -0.2127 -DE/DX = 0.0 ! ! D46 D(13,14,15,16) -179.7964 -DE/DX = 0.0 ! ! D47 D(17,14,15,10) 179.8667 -DE/DX = 0.0 ! ! D48 D(17,14,15,16) 0.283 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.303475D+01 0.771357D+01 0.257297D+02 x -0.123009D+01 -0.312657D+01 -0.104291D+02 y -0.204095D+01 -0.518757D+01 -0.173039D+02 z -0.187913D+01 -0.477628D+01 -0.159320D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.193491D+03 0.286724D+02 0.319024D+02 aniso 0.583601D+02 0.864808D+01 0.962228D+01 xx 0.199788D+03 0.296055D+02 0.329406D+02 yx 0.116573D+02 0.172744D+01 0.192204D+01 yy 0.208180D+03 0.308491D+02 0.343243D+02 zx 0.146862D+02 0.217627D+01 0.242143D+01 zy 0.208759D+02 0.309348D+01 0.344197D+01 zz 0.172505D+03 0.255626D+02 0.284422D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.74405852 0.70674522 0.83654592 6 -0.67909091 1.50037368 -1.96261233 1 0.74374511 2.96983920 -2.30302502 1 -0.23032452 -0.12459582 -3.16200083 1 -2.51836516 2.23809213 -2.55837594 8 -2.48636348 -1.14026555 1.36456842 1 -1.05171090 2.46505905 1.96006920 1 1.20051002 0.07802858 1.33349303 6 -0.72290920 -4.24995503 3.78382266 6 -1.38449934 -2.88355329 6.15946693 6 0.45974156 -1.38315173 7.30721217 6 -0.05367943 -0.12153667 9.55444443 6 -2.41108467 -0.36517587 10.69958873 6 -4.24812804 -1.88571162 9.58141400 6 -3.73930773 -3.14010948 7.32991392 1 -5.17380820 -4.31264363 6.46716239 1 -6.08212977 -2.09600318 10.46878442 1 -2.81116039 0.61201779 12.45416715 1 1.39070623 1.04478868 10.41976086 1 2.29281911 -1.21867530 6.41652886 8 1.42983535 -4.37578703 2.94223998 8 -2.52077407 -5.96875435 3.08413211 1 -1.87858446 -6.78790029 1.57989593 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.303475D+01 0.771357D+01 0.257297D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.303475D+01 0.771357D+01 0.257297D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.193491D+03 0.286724D+02 0.319024D+02 aniso 0.583601D+02 0.864808D+01 0.962228D+01 xx 0.184168D+03 0.272909D+02 0.303652D+02 yx 0.121834D+02 0.180540D+01 0.200878D+01 yy 0.172068D+03 0.254978D+02 0.283702D+02 zx -0.100376D+02 -0.148742D+01 -0.165498D+01 zy 0.118537D+02 0.175654D+01 0.195442D+01 zz 0.224237D+03 0.332285D+02 0.369717D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-15\Freq\RB3LYP\6-311+G(2d,p)\C9H11O3(1-)\BESSELMAN\ 29-Dec-2020\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-311+G(2d,p) Freq\\C9H11O3(-1) ethy benzoate saponification TS1\\-1,1 \C,-0.4702582651,-0.5009535834,0.1370056019\C,0.2317371006,0.186776422 ,1.3227081598\H,1.1122003777,-0.3792336074,1.6520224101\H,0.5576131989 ,1.1933440089,1.0411508432\H,-0.4492974224,0.2813191934,2.1749767092\O ,-1.5764996388,0.17073166,-0.3196212176\H,-0.700884985,-1.5439460783,0 .4606087998\H,0.2917482266,-0.6112787921,-0.6666766856\C,-1.5339581647 ,0.3385724677,-2.5972769654\C,-2.2363630033,-0.9690385867,-2.747513209 5\C,-1.4719729616,-2.1140017752,-2.985201056\C,-2.0857175777,-3.349151 314,-3.1624339987\C,-3.4739557166,-3.4537586349,-3.1187216178\C,-4.243 0598571,-2.3122819259,-2.8994323864\C,-3.6299443978,-1.0779560378,-2.7 17245702\H,-4.2314298647,-0.1959574007,-2.5441450354\H,-5.3241666841,- 2.3844981124,-2.8716542417\H,-3.9534741394,-4.4152100514,-3.2600603113 \H,-1.4806351556,-4.230575614,-3.3407050356\H,-0.3946765657,-2.0230520 595,-3.0280003566\O,-0.3410603401,0.4942822693,-2.8280479198\O,-2.3918 587069,1.4032369755,-2.5940745656\H,-1.8368357628,2.1937522849,-2.5304 503023\\Version=ES64L-G16RevC.01\State=1-A\HF=-575.5538528\RMSD=2.150e -09\RMSF=4.149e-06\ZeroPoint=0.1808125\Thermal=0.1926556\ETot=-575.361 1971\HTot=-575.360253\GTot=-575.412453\Dipole=-1.2300887,-2.0409477,-1 .8791331\DipoleDeriv=1.174855,-0.2428963,0.4999252,-0.4322464,0.764399 6,-0.5275724,0.2872743,-0.2032234,0.6503525,0.110092,-0.1332927,-0.227 5583,-0.0958384,0.2019231,-0.0088306,-0.1991721,-0.0952458,-0.0523184, -0.2116224,0.0930797,-0.2118422,0.1835212,-0.0400318,0.065208,-0.10772 52,-0.0131239,-0.052212,0.0337663,-0.0816318,0.0077829,-0.1218931,-0.2 261355,0.0084225,0.0306749,0.102506,0.0301212,-0.0638308,0.0314897,0.2 03604,-0.0194407,0.0504026,-0.0372523,0.0967045,-0.0504618,-0.1714077, -1.490694,0.2414707,-0.4389474,0.270231,-1.1109401,0.1641844,-0.526072 9,-0.0148671,-1.8685033,-0.0479197,-0.0994038,-0.052305,0.0433309,-0.5 600677,0.2478894,-0.0669655,0.1609322,-0.1437417,-0.3047816,0.0843256, 0.0864654,0.0812994,-0.0142217,0.0247008,0.2355563,-0.0978829,-0.18520 56,2.1409069,0.0725713,-0.4632007,-0.0603059,2.2887241,-0.4464847,0.04 34694,-0.1029534,2.0128287,-0.0653286,-0.0557907,0.1508429,0.0178463,- 0.2105243,0.3304117,0.1436855,0.2564283,0.1013391,0.0640462,0.0165559, 0.0549002,-0.0055141,-0.1079667,-0.1147503,-0.0039444,-0.0088284,-0.18 52343,-0.0171631,-0.0797029,-0.0281144,-0.0846516,0.0751555,0.0694356, -0.0119654,0.0569098,-0.1494287,-0.0125854,0.0162119,-0.02026,-0.02833 6,-0.0213597,-0.0664027,-0.0112233,0.0259234,-0.1847638,0.124389,0.007 9878,0.0036902,0.0510156,-0.0464817,0.0778767,0.0077848,0.0279767,-0.1 577071,-0.0919905,-0.0805057,-0.1633497,-0.098284,0.0026963,-0.0379531 ,-0.0732558,0.0205868,-0.1570007,0.0470337,0.0934889,0.0215318,0.09280 5,0.0089249,-0.0270113,0.0203078,-0.0399288,0.1568832,-0.1534505,-0.03 08297,-0.0037828,-0.0187897,0.0880304,-0.0150697,0.0091178,-0.012062,0 .168313,0.0475004,-0.0947338,-0.012932,-0.0965247,-0.0940266,-0.045887 3,-0.0142779,-0.0446407,0.1638818,0.0207823,0.1123615,0.0303359,0.0958 035,-0.0742462,-0.0563092,0.0247994,-0.0467742,0.1607514,-0.0603234,0. 007946,0.0103101,0.0005702,0.1379298,0.0051789,0.0054248,-0.0104865,0. 1584381,-1.5967064,-0.2434128,0.8077174,-0.3446161,-1.019799,0.1166764 ,0.1647308,0.0468944,-1.0220754,-0.9047491,0.4534069,-0.2380019,0.6299 63,-1.4700068,0.3203644,-0.0495425,0.0825575,-0.6803529,0.2577737,-0.0 886956,-0.0168114,-0.0599454,0.3776215,-0.0468252,-0.0053852,-0.040236 2,0.4070425\Polar=199.7880752,11.6573486,208.1801984,14.6861925,20.875 8698,172.5049061\Quadrupole=1.9966359,6.3346053,-8.3312412,-1.9922536, -0.3178133,-2.7822535\PG=C01 [X(C9H11O3)]\NImag=1\\0.45068277,0.008192 38,0.47618635,-0.04661644,-0.01529210,0.46380133,-0.07723711,-0.018988 19,-0.01914432,0.52015187,-0.01776603,-0.10112512,-0.03885016,-0.02498 652,0.52746271,-0.01799200,-0.03953879,-0.12176509,-0.04402437,-0.0398 6026,0.47767546,-0.00940351,0.01005896,0.00139355,-0.20420935,0.102850 45,-0.05778182,0.22257857,-0.01236015,0.00793798,-0.00314283,0.1030300 7,-0.11411628,0.03738081,-0.11570499,0.12087552,-0.01667553,0.01725528 ,-0.00308090,-0.05765735,0.03710022,-0.06753238,0.06538954,-0.04168287 ,0.06945871,-0.00464563,-0.01332226,0.00364883,-0.06809474,-0.06742338 ,0.02170646,0.00862682,0.02350012,-0.00682161,0.06896839,-0.00338518,- 0.01728478,0.00510519,-0.06817118,-0.25720932,0.06398571,-0.00450657,- 0.01402554,0.00383979,0.07612111,0.28180793,-0.00827475,-0.02447568,0. 00540920,0.02153326,0.06448244,-0.06380653,0.00281026,0.00759596,-0.00 336588,-0.02254391,-0.06864356,0.06794799,0.00682164,-0.00078273,-0.01 197696,-0.14697872,0.01246835,0.12387690,-0.01565616,0.00116569,0.0190 1545,-0.00623601,0.00048672,0.00630277,0.15894716,0.01086030,-0.002310 34,-0.01322080,0.01225919,-0.04756787,-0.01346945,0.00991528,-0.001719 75,-0.01343318,-0.01909039,0.00286638,0.02252296,-0.01288760,0.0482481 8,0.01753040,-0.00259093,-0.02084598,0.12352643,-0.01326580,-0.1943230 0,-0.00622606,0.00010282,0.00823608,0.00525944,-0.00047909,-0.00707782 ,-0.13601002,0.01802096,0.21295183,-0.17911858,0.06110873,-0.03891878, -0.02802085,0.01097804,-0.01927911,-0.00286683,-0.00038180,-0.00474991 ,0.00146563,0.00046217,0.00298981,0.00237508,0.00002418,-0.00047000,0. 26145322,0.06918512,-0.11523582,0.02733860,-0.00193008,0.01213168,0.00 320097,-0.00164437,0.00008108,-0.00302881,0.00091245,0.00402027,0.0009 6851,-0.00106337,0.00030123,0.00114867,-0.12373761,0.13204024,-0.03574 829,0.01903341,-0.09568168,-0.03314217,0.01803641,-0.01146109,-0.00687 594,-0.00195959,-0.00587998,0.00127893,-0.00007976,0.00220564,0.001241 86,0.00209075,0.00326184,0.07396678,-0.04112936,0.10252380,-0.06501411 ,-0.05011935,0.01802542,-0.00380851,-0.01408623,0.00394292,0.00022997, 0.00041928,0.00049941,-0.00052498,-0.00170035,-0.00321832,0.00079501,0 .00073224,-0.00044609,0.00198632,0.03500995,-0.01485720,0.07181223,-0. 05832278,-0.19643032,0.04065490,-0.00908176,-0.01769630,0.00384068,-0. 00077958,0.00038494,-0.00044017,-0.00178553,-0.00113672,-0.00315006,0. 00127302,0.00068137,0.00019534,0.02434900,-0.02378408,0.01697538,0.048 11890,0.23861382,0.02191811,0.04529257,-0.06285296,-0.00878752,-0.0240 9570,0.00377686,0.00053995,0.00093190,0.00106620,-0.00263134,-0.003804 64,-0.00299798,0.00062095,0.00062583,0.00163662,-0.01119518,0.01614899 ,-0.00369143,-0.01104555,-0.05813697,0.06985317,-0.11961142,0.00237175 ,0.10019099,0.00832848,-0.00253738,-0.01026725,0.00075552,0.00041511,0 .00116352,0.00045140,0.00072278,0.00036830,-0.00001393,-0.00174895,-0. 00303184,-0.04315151,0.02016851,0.00567035,-0.00549185,-0.00351200,0.0 1076359,0.15846796,0.00235476,-0.05040936,-0.00649830,0.00845330,-0.00 161009,-0.01550215,-0.00007593,0.00048142,0.00048577,0.00102525,0.0008 3726,0.00070846,-0.00077623,-0.00062542,-0.00333339,0.02268389,-0.0018 1147,-0.00829556,-0.01836113,-0.00027505,0.02235392,-0.01499350,0.0531 4139,0.09379323,-0.00710644,-0.16159489,0.01538558,-0.00203407,-0.0231 8179,-0.00029443,0.00072075,0.00037587,0.00016540,-0.00010730,0.001903 06,-0.00260106,-0.00296479,-0.00364741,-0.00160233,-0.00401910,0.01577 466,0.00608620,0.00200279,-0.00729231,-0.10910048,0.01259264,0.1796594 9,0.00206401,-0.00400612,-0.00541939,-0.00190149,0.00175094,-0.0000585 7,-0.00069467,-0.00019906,-0.00071922,0.00007367,-0.00008818,0.0001122 1,0.00026687,0.00019849,0.00028530,-0.01401118,0.00243638,0.00272096,- 0.00101353,0.00071777,0.00037304,-0.00427344,0.00249943,-0.00167707,0. 81435842,0.00227989,-0.00645379,0.00266848,-0.00097361,0.00169170,-0.0 0043635,-0.00098748,0.00000026,-0.00076129,-0.00000820,-0.00016569,0.0 0015027,0.00018684,-0.00010733,-0.00022238,0.00148444,-0.00942446,-0.0 0962304,0.00013469,0.00060946,-0.00008416,-0.00022298,0.00133013,0.000 05878,0.07773889,0.56221575,-0.02419192,0.01552100,-0.00109400,0.00442 221,-0.00351140,0.00109076,0.00239013,0.00013481,0.00161762,-0.0001188 7,0.00040048,-0.00038557,-0.00063492,-0.00012129,-0.00009634,0.0097788 8,-0.01460922,0.03795085,0.00236767,-0.00469009,0.00270457,0.00574436, -0.00195249,-0.00319144,-0.07943086,0.02650871,0.13768919,0.00079347,0 .00084542,-0.00000186,0.00011111,-0.00046618,0.00013283,0.00021043,0.0 0001553,0.00020052,0.00000497,0.00006839,-0.00004313,-0.00005288,0.000 05814,0.00012495,0.00025285,-0.00052614,-0.00263838,0.00008313,-0.0003 4263,0.00013556,0.00005428,-0.00031240,0.00058806,-0.11043258,-0.04013 224,0.00120478,0.67095054,0.00045791,0.00226954,-0.00047397,0.00018922 ,-0.00104420,-0.00004795,0.00046020,0.00002838,0.00041142,0.00000130,0 .00012166,-0.00007943,-0.00009506,0.00010739,0.00021766,-0.00151124,0. 00014556,-0.00079563,0.00017347,-0.00071439,0.00029575,0.00037495,-0.0 0059661,0.00079018,-0.02878600,-0.17557465,-0.00597704,-0.01732185,0.6 2757366,0.00030532,0.00052404,-0.00053248,0.00010476,-0.00017322,0.000 02808,0.00000723,0.00001413,0.00009587,-0.00001707,0.00003248,-0.00003 295,-0.00001278,0.00001603,0.00006080,-0.00223715,-0.00108864,-0.01028 272,0.00003113,-0.00025457,0.00004567,-0.00013851,0.00011966,-0.000285 75,-0.00519501,-0.01794796,-0.06014261,-0.03295814,0.06655600,0.161067 68,0.00183090,0.00006263,0.00018702,-0.00015620,-0.00018182,0.00005990 ,0.00002792,0.00001829,0.00005360,0.00000264,0.00002036,-0.00002665,-0 .00000756,0.00004282,0.00009420,-0.00108242,0.00019767,-0.00171481,-0. 00010270,-0.00011225,-0.00007555,-0.00031232,0.00013418,0.00052767,0.0 1949024,-0.00537754,-0.00025351,-0.18718883,0.10997047,0.02369407,0.72 967400,0.00071729,-0.00063859,0.00030916,-0.00014364,0.00030313,0.0000 2661,-0.00011516,-0.00001921,-0.00010103,0.00001044,-0.00002338,0.0000 2805,0.00003027,-0.00001200,-0.00002295,0.00108492,-0.00061017,-0.0002 1452,-0.00007945,0.00017773,-0.00013920,-0.00014968,0.00021670,0.00004 021,0.00346831,-0.03432933,-0.00695359,0.05369392,-0.23980579,-0.03208 205,0.02448158,0.64256019,0.00147373,-0.00100017,0.00056098,-0.0001234 1,0.00016833,-0.00014219,-0.00009546,0.00002364,-0.00007554,0.00001474 ,0.00000334,0.00000834,0.00000758,-0.00001602,-0.00001424,-0.00101416, -0.00149078,-0.00148698,-0.00016709,0.00002485,-0.00019237,0.00005561, -0.00000844,0.00001009,0.00067780,-0.00526549,0.00049299,0.01689168,-0 .03497231,-0.07379371,-0.02690566,0.08561743,0.15573110,-0.00091592,-0 .00015804,-0.00065532,-0.00004854,0.00006235,-0.00004036,-0.00004826,- 0.00001346,-0.00005849,-0.00001175,-0.00002503,0.00000490,0.00001047,- 0.00001044,-0.00003751,-0.00048210,0.00067224,0.00003534,-0.00001957,- 0.00002093,0.00000260,0.00013614,-0.00014857,-0.00030336,-0.00037407,0 .00439057,0.00187265,0.06189476,-0.01591610,-0.00417941,-0.16884831,-0 .04661204,-0.00370865,0.67388800,-0.00078065,0.00016646,-0.00055175,-0 .00002539,-0.00001581,-0.00001148,0.00001265,-0.00001386,-0.00000538,- 0.00000304,-0.00000133,0.00000090,0.00000541,0.00000637,0.00000140,-0. 00041240,0.00101333,0.00040838,0.00000509,-0.00001445,-0.00000154,-0.0 0002157,-0.00014440,-0.00021364,0.00744223,0.00023840,-0.00068394,0.02 903494,-0.05600542,-0.01228716,-0.10951521,-0.28558487,-0.03320219,-0. 03393071,0.69113049,-0.00010600,0.00026807,-0.00004913,0.00004725,-0.0 0015129,0.00003868,0.00004641,0.00000647,0.00003906,-0.00000800,-0.000 00854,-0.00001724,-0.00001523,0.00000415,0.00000287,0.00016917,0.00017 440,0.00066061,-0.00000850,-0.00014231,0.00004170,0.00006692,0.0000180 3,0.00010290,0.00194080,-0.00073532,0.00621826,0.00194820,-0.00971789, 0.00515505,-0.01311928,-0.03532100,-0.06894098,-0.03053800,0.09532939, 0.15324500,0.00100982,-0.00005633,0.00083668,0.00003797,-0.00001287,-0 .00000367,-0.00000799,0.00001787,0.00002770,0.00000887,0.00001293,0.00 000188,-0.00000819,-0.00000255,0.00001409,0.00046086,-0.00095478,-0.00 127539,0.00000773,0.00008661,-0.00006082,-0.00002096,0.00017082,0.0002 5189,-0.00280314,0.00209214,0.00073838,-0.05375599,0.02659748,0.007121 18,-0.02121350,-0.07953416,-0.01093806,-0.32220258,0.01679415,0.014232 01,0.66197431,0.00047533,-0.00129241,-0.00029580,-0.00027874,0.0004298 9,-0.00004125,-0.00020450,-0.00001660,-0.00019749,0.00000619,-0.000032 49,0.00003855,0.00004202,-0.00001453,-0.00004611,-0.00105971,-0.000175 02,-0.00108041,-0.00009124,0.00031179,-0.00009694,-0.00013104,0.000095 12,-0.00003460,0.00154001,0.00061168,-0.00029648,0.02706412,-0.0109549 2,-0.00016943,-0.03366915,0.02402489,0.00395614,-0.04578964,-0.1291686 8,-0.00901189,0.03924783,0.70098148,-0.00010199,-0.00000415,-0.0001531 3,-0.00003529,0.00002072,0.00004177,-0.00002242,-0.00000567,-0.0000194 5,-0.00000562,-0.00001337,-0.00000428,0.00000852,0.00000083,-0.0000013 2,0.00006392,0.00015926,-0.00014588,-0.00003141,-0.00002405,-0.0000010 3,-0.00004208,0.00002868,-0.00002241,0.00033267,0.00012226,-0.00093091 ,0.00636145,-0.00208701,-0.00718448,-0.00426472,0.00652784,0.00924312, 0.00335446,-0.01201194,-0.06635400,-0.01551127,0.09249519,0.15088656,- 0.00031380,0.00023399,-0.00006271,0.00011685,-0.00006824,0.00003612,0. 00003144,0.00000389,0.00002898,-0.00000868,-0.00000870,-0.00001229,-0. 00001237,-0.00001153,-0.00002171,0.00043910,0.00030144,0.00041113,-0.0 0000558,-0.00006959,0.00001078,0.00010199,-0.00004949,-0.00003519,-0.0 0513766,0.00343303,0.00109640,-0.01974505,-0.03333901,-0.00560676,-0.0 0041734,0.00510123,0.00059761,-0.03524109,0.02516766,0.00613102,-0.188 58204,0.11764877,0.02428646,0.73115513,0.00037757,0.00109561,0.0008602 7,0.00027446,-0.00038677,0.00004076,0.00013911,0.00003108,0.00018104,- 0.00000596,0.00002430,-0.00003803,-0.00004046,0.00000317,0.00003858,0. 00127264,-0.00049004,-0.00115195,0.00003774,-0.00022262,-0.00000417,0. 00012360,0.00007146,0.00019365,0.00132175,0.00566780,0.00178013,-0.078 82876,0.02196776,0.00562383,0.00308583,-0.06426307,-0.00891474,0.07043 326,0.03961844,0.00203986,0.05498453,-0.25623667,-0.03405672,0.0098386 4,0.63581514,-0.00001659,0.00016359,0.00005232,0.00004465,-0.00008096, 0.00000163,0.00004472,0.00000199,0.00003385,0.00000128,0.00000972,-0.0 0000085,-0.00001372,0.00000495,0.00000868,-0.00012898,0.00012292,0.000 62180,0.00003246,-0.00003423,0.00001932,0.00005579,-0.00002801,0.00005 611,0.00075057,-0.00013178,0.00685504,-0.01105590,0.00363707,0.0086132 7,0.00018340,-0.00987664,-0.00785610,0.01361973,0.00429482,0.00847108, 0.01375809,-0.03641537,-0.07085947,-0.02065374,0.08315479,0.15027043,- 0.00021543,-0.00119674,-0.00056204,-0.00033707,0.00051583,-0.00006208, -0.00018270,-0.00004527,-0.00021017,0.00001428,-0.00003121,0.00005687, 0.00006332,-0.00000566,-0.00004272,-0.00142130,0.00037672,0.00030724,- 0.00009599,0.00027739,-0.00006291,-0.00026341,0.00012967,-0.00019392,- 0.01380856,-0.01587111,-0.00450743,-0.30490665,-0.03511962,0.00407546, -0.03275387,0.06589907,0.01192431,-0.04551869,-0.02940951,-0.00297545, 0.06312186,-0.01515409,-0.00468054,-0.16922479,-0.04628830,-0.00398827 ,0.66540246,0.00024329,-0.00124779,-0.00049633,-0.00026608,0.00037428, -0.00007039,-0.00017394,-0.00002133,-0.00017871,0.00000442,-0.00003171 ,0.00003911,0.00003928,-0.00001286,-0.00005060,-0.00078375,0.00046229, -0.00057661,-0.00006450,0.00029073,-0.00009364,-0.00009354,0.00000237, -0.00006161,-0.02801325,0.00369288,0.00110823,0.02050776,-0.12690569,- 0.01192937,0.02622985,0.03884685,0.00344252,-0.03152492,-0.02089986,-0 .00095746,0.03110857,-0.05729003,-0.01210156,-0.11009423,-0.28534839,- 0.03286379,-0.03228288,0.70399243,0.00120242,-0.00158136,-0.00006729,- 0.00037462,0.00033499,-0.00013647,-0.00015546,-0.00000074,-0.00016855, 0.00001838,0.00000133,0.00002838,0.00002420,0.00000821,0.00000605,-0.0 0247566,-0.00033269,-0.00071745,0.00002080,0.00032445,-0.00006770,-0.0 0009508,-0.00001127,0.00026620,-0.00384189,0.00165916,0.00021232,0.010 98640,-0.00739183,-0.06664849,0.00654237,0.00053757,0.00811834,-0.0025 6365,-0.00004101,-0.00596849,0.00127789,-0.00946021,0.00643539,-0.0142 4700,-0.03782398,-0.06937989,-0.02399499,0.09786975,0.15635206,-0.0000 8185,0.00007999,0.00000121,0.00003094,-0.00001509,0.00000693,0.0000073 9,0.00000114,0.00000876,-0.00000242,-0.00000029,-0.00000278,-0.0000027 7,-0.00000143,-0.00000401,0.00036287,-0.00023605,0.00013568,0.00000395 ,-0.00003690,0.00002227,0.00003478,-0.00000534,-0.00001031,-0.00045329 ,0.00262331,0.00011262,-0.01250255,0.02680057,0.00540201,-0.00551869,- 0.00195422,0.00010287,-0.00056055,-0.00081989,-0.00012644,-0.00041265, -0.00295853,-0.00020366,0.01190038,-0.01306593,-0.00264167,-0.14718092 ,0.12650542,0.02557099,0.15180080,-0.00005930,-0.00000953,0.00000814,- 0.00000236,-0.00000651,-0.00000179,0.00000809,-0.00000065,0.00000221,0 .00000025,0.00000240,-0.00000015,-0.00000116,0.00000172,0.00000391,-0. 00009527,-0.00000740,0.00018107,0.00001313,-0.00000645,0.00001171,-0.0 0000011,-0.00000705,-0.00000752,0.00036081,-0.00101251,0.00017888,-0.0 0123323,0.00545290,0.00033490,-0.00126323,0.00133272,-0.00080530,-0.00 064009,0.00006425,0.00017444,-0.00368086,-0.00273700,-0.00156210,0.016 65056,-0.01779354,-0.00430465,0.12859901,-0.24295181,-0.04014257,-0.13 695214,0.25864073,0.00004714,0.00004701,0.00009372,0.00001100,-0.00000 135,0.00000749,-0.00000434,0.00000170,0.00000426,0.00000026,-0.0000019 2,-0.00000007,0.00000260,-0.00000118,-0.00000025,0.00023120,-0.0000920 5,-0.00040546,-0.00001424,0.00000199,-0.00001855,-0.00005608,0.0000390 8,-0.00000230,-0.00017323,-0.00002469,-0.00313958,0.00010284,-0.000544 49,0.00358680,0.00033765,-0.00069705,0.00622040,-0.00015076,0.00011199 ,-0.00085111,-0.00024220,-0.00162742,0.00724780,0.00252082,-0.00294090 ,0.00326784,0.02580243,-0.04034279,-0.04586629,-0.02835097,0.04494447, 0.03438644,0.00011818,-0.00015151,0.00002424,-0.00002482,0.00004328,-0 .00001093,-0.00002772,0.00000080,-0.00002174,0.00000022,-0.00000528,0. 00000361,0.00000432,-0.00000432,-0.00000945,-0.00012846,-0.00004473,-0 .00033931,-0.00001272,0.00004084,-0.00002267,-0.00000629,0.00001584,0. 00000454,0.00002353,0.00126665,0.00037511,0.00107691,-0.00275171,-0.00 012581,0.00058896,0.00006503,-0.00003609,0.00026139,0.00336771,0.00079 752,-0.01309604,-0.00346818,0.00001574,-0.33193914,-0.01813428,0.00788 550,-0.01004373,0.00101890,0.00066606,0.00090807,-0.00009705,-0.000222 69,0.35275576,0.00007994,-0.00004881,0.00004244,-0.00000440,0.00001025 ,-0.00000526,-0.00000922,0.00000154,-0.00000533,0.00000031,-0.00000145 ,0.00000101,0.00000074,-0.00000200,-0.00000362,-0.00004404,-0.00000750 ,-0.00021324,-0.00000313,0.00002125,-0.00001482,-0.00000233,0.00000496 ,0.00000938,-0.00086050,0.00112775,0.00029404,-0.00181859,-0.00445491, -0.00203192,0.00010021,-0.00119773,-0.00003621,0.00240555,-0.00375209, -0.00189186,0.02700224,0.00623391,-0.00050888,-0.01799445,-0.06050895, -0.00315584,-0.02933880,0.00221376,0.00085025,0.00065635,0.00112178,0. 00087275,0.01979235,0.05885306,-0.00003421,-0.00000880,-0.00001311,-0. 00000197,0.00000777,-0.00000266,-0.00000243,-0.00000087,-0.00000198,0. 00000050,0.00000042,0.00000153,0.00000157,-0.00000093,-0.00000246,0.00 003409,0.00002710,0.00001906,0.00000336,0.00000349,0.00000219,0.000005 71,-0.00000681,-0.00001692,-0.00010695,0.00008943,0.00044028,-0.000057 13,-0.00194715,0.00715421,0.00002375,0.00000490,-0.00089730,0.00066788 ,-0.00192558,0.00666441,0.00518169,0.00054789,0.00307488,0.00779453,-0 .00309455,-0.03737756,-0.00438466,-0.00029817,0.00333348,-0.00008126,0 .00091811,-0.00412480,-0.00876683,0.00478717,0.02656975,0.00001403,-0. 00002989,0.00003305,0.00000626,0.00000642,-0.00000696,-0.00000659,0.00 000143,-0.00000353,-0.00000088,-0.00000227,-0.00000003,-0.00000002,-0. 00000334,-0.00000594,-0.00000673,-0.00003608,-0.00010334,-0.00000216,0 .00000761,-0.00000718,0.00001950,0.00000224,-0.00000803,-0.00007015,0. 00019857,0.00006469,-0.00093399,0.00070073,0.00012583,-0.00551587,0.00 080117,0.00072628,-0.00873580,-0.02938592,-0.00446767,-0.11372142,-0.1 0776046,-0.01484847,0.01186568,0.01675237,0.00244034,-0.00137966,0.003 02679,0.00082277,0.00037126,0.00079682,0.00012485,0.00092316,-0.000711 54,-0.00030522,0.11605205,0.00005677,-0.00008705,0.00000777,-0.0000115 3,0.00002006,-0.00000552,-0.00001445,0.00000091,-0.00001147,-0.0000002 8,-0.00000359,0.00000134,0.00000159,-0.00000278,-0.00000575,-0.0001067 9,-0.00001070,-0.00015928,-0.00000584,0.00002057,-0.00001176,0.0000011 6,0.00000785,0.00000290,0.00024580,0.00034152,0.00029996,0.00070635,0. 00012768,0.00018155,-0.00011903,0.00188979,-0.00087728,0.00094893,0.00 190444,-0.00026021,-0.10772137,-0.27527293,-0.03558237,-0.01366973,-0. 01798412,-0.00299886,0.00395012,-0.00211570,-0.00165299,-0.00069301,-0 .00090460,-0.00014668,0.00016803,0.00102500,0.00081664,0.11681667,0.29 091751,-0.00001295,-0.00002908,0.00002135,0.00000086,0.00001873,-0.000 01034,-0.00000921,0.00000013,-0.00000733,0.00000051,-0.00000081,0.0000 0228,0.00000219,-0.00000243,-0.00000488,-0.00000366,-0.00005917,-0.000 13368,-0.00000461,0.00001867,-0.00000923,-0.00000243,-0.00000032,-0.00 003358,-0.00006862,0.00014509,-0.00100747,0.00008248,0.00018320,-0.000 88615,0.00054323,-0.00089691,0.00701341,0.00074257,0.00100907,0.003400 33,-0.01491560,-0.03570490,-0.04153263,-0.00266167,-0.00415368,0.00263 554,0.00095406,-0.00165702,0.00676874,-0.00009421,-0.00020259,0.000096 43,-0.00014076,0.00085070,-0.00377250,0.01581625,0.03970652,0.03097923 ,-0.00003803,0.00004524,-0.00001602,0.00000672,-0.00001245,0.00000271, 0.00000749,-0.00000013,0.00000592,-0.00000018,0.00000104,-0.00000117,- 0.00000115,0.00000068,0.00000158,0.00002266,0.00005559,0.00007622,0.00 000411,-0.00000773,0.00000469,0.00000285,-0.00000926,-0.00000612,0.000 53093,-0.00049254,-0.00008462,-0.00038571,-0.00294827,-0.00023410,0.01 162118,-0.01278199,-0.00263194,-0.14526637,0.12395649,0.02625577,-0.01 263602,0.02741114,0.00540179,-0.00531404,-0.00191456,0.00023051,-0.000 60868,-0.00077648,-0.00011810,0.00009096,0.00012135,-0.00003549,-0.000 77135,0.00133062,0.00024451,0.00135638,-0.00034867,-0.00030641,0.15060 422,0.00013041,-0.00016240,0.00002235,-0.00002015,0.00004323,-0.000012 02,-0.00002957,0.00000194,-0.00002261,0.00000004,-0.00000609,0.0000034 7,0.00000292,-0.00000565,-0.00001121,-0.00016435,-0.00001132,-0.000359 28,-0.00001198,0.00004768,-0.00002619,-0.00000499,0.00001496,0.0000032 6,0.00169517,0.00045672,0.00014680,-0.00388433,-0.00303851,-0.00151154 ,0.01746560,-0.01852865,-0.00457949,0.12390951,-0.23980387,-0.04024028 ,-0.00299594,0.00570923,0.00054380,-0.00091921,0.00173161,-0.00090979, -0.00087726,-0.00005812,0.00022232,0.00013332,-0.00006202,0.00017712,- 0.00021829,0.00011161,-0.00001531,0.00052218,0.00059811,0.00076779,-0. 13410191,0.25302642,0.00003718,-0.00004649,0.00002038,0.00000079,0.000 01230,-0.00000421,-0.00000503,0.00000042,-0.00000302,0.00000098,0.0000 0057,0.00000122,0.00000007,-0.00000157,-0.00000154,-0.00002539,-0.0000 2895,-0.00006705,-0.00000502,0.00001699,-0.00000979,0.00000204,0.00000 985,0.00000533,0.00021272,0.00003983,0.00028476,-0.00031482,-0.0015184 5,0.00727715,0.00247719,-0.00326613,0.00255209,0.02651754,-0.04020747, -0.04478885,-0.00004750,-0.00080908,0.00311298,0.00041165,-0.00092698, 0.00698363,-0.00008700,0.00023572,-0.00088209,-0.00002169,0.00017374,- 0.00111691,0.00000989,-0.00009131,0.00020150,-0.00014664,0.00078831,-0 .00382983,-0.02866844,0.04495137,0.03446635,-0.00043764,-0.00006342,0. 00006043,0.00013055,-0.00002637,-0.00005237,-0.00000324,0.00000855,0.0 0000401,-0.00000859,-0.00001645,-0.00000609,-0.00001231,-0.00002973,-0 .00005353,0.00016295,-0.00002235,0.00006084,-0.00000677,-0.00000437,0. 00001903,0.00030168,0.00001936,-0.00011677,-0.00295557,-0.00177455,-0. 00009500,-0.01461865,-0.00164564,0.00062132,-0.33564841,-0.02017749,0. 01281920,-0.00819058,0.00073656,0.00067392,0.00125841,-0.00235664,-0.0 0002685,0.00056666,0.00027138,-0.00004058,0.00002997,0.00305170,0.0008 6894,-0.00069829,-0.00022355,-0.00002123,-0.00010023,-0.00003196,-0.00 006047,-0.00044896,0.00013916,0.00006777,0.00083238,-0.00010166,-0.000 30741,0.35725497,0.00011862,0.00004770,-0.00013334,-0.00003444,-0.0000 3557,0.00003977,0.00002251,-0.00000209,0.00001395,0.00000218,0.0000065 7,-0.00000473,0.00000144,0.00001587,0.00003126,-0.00010043,-0.00011168 ,0.00031325,-0.00001319,-0.00004734,0.00004519,-0.00018175,0.00015941, 0.00028972,0.00196648,-0.00022890,-0.00000063,0.02550914,0.00752734,-0 .00064225,-0.02198212,-0.05962786,-0.00246984,-0.02847677,0.00216874,0 .00117334,-0.00173205,-0.00424706,-0.00187149,0.00008554,-0.00103646,- 0.00000257,0.00221176,-0.00422937,-0.00193325,0.00143499,0.00021159,-0 .00007552,-0.00002189,0.00012016,0.00019909,-0.00133530,-0.00005794,0. 00001931,0.00067110,0.00120262,0.00088713,0.02397988,0.05703891,-0.000 15377,-0.00004156,-0.00021174,-0.00004982,0.00006651,-0.00000604,-0.00 001627,-0.00000924,-0.00002197,0.00000586,0.00000432,0.00001178,0.0000 1146,0.00000750,0.00000857,0.00003887,0.00007389,-0.00010715,-0.000013 49,0.00004260,-0.00001001,-0.00022577,0.00011236,0.00017221,0.00009893 ,0.00025214,-0.00305973,0.00566438,0.00019406,0.00429072,0.01224914,-0 .00234622,-0.03879875,-0.00426655,-0.00039317,0.00372847,0.00012134,-0 .00188453,0.00708286,-0.00012041,0.00010803,-0.00085346,0.00059142,-0. 00189917,0.00576095,0.00025932,0.00003192,0.00020630,-0.00003873,0.000 19894,-0.00102553,-0.00018347,-0.00005175,0.00015077,-0.00014184,0.000 89423,-0.00408321,-0.01363402,0.00420851,0.02692733,-0.00836073,0.0071 4030,-0.00029232,0.00205624,-0.00195416,0.00003762,0.00101136,0.000135 36,0.00076973,-0.00009535,0.00014772,-0.00016068,-0.00037039,-0.000184 04,-0.00027287,0.00213394,-0.00247803,0.01763941,0.00143171,-0.0016851 5,0.00038748,0.00440351,-0.00288455,-0.00065978,-0.56092222,-0.0790082 0,0.06569903,-0.03963668,-0.02332878,0.01114143,-0.00339249,0.00717430 ,0.00037367,-0.00018486,-0.00134109,-0.00078655,0.00018555,-0.00000266 ,0.00011122,-0.00153332,-0.00094244,-0.00076204,0.00309327,-0.00540154 ,-0.00076757,0.00065007,0.00013480,0.00028112,-0.00047486,-0.00058708, -0.00017068,0.00010997,-0.00021500,0.00005403,-0.00000912,-0.00036895, 0.00000021,0.00211679,-0.00144767,-0.00004024,0.68197798,-0.00194988,0 .00221157,-0.00000773,0.00023138,-0.00026788,0.00011293,0.00023690,0.0 0001739,0.00014071,0.00005708,0.00010712,-0.00000763,0.00004661,0.0000 3461,0.00004054,0.00066596,0.00224587,0.00391740,-0.00012434,-0.000155 68,0.00010128,-0.00039399,-0.00047235,-0.00088564,-0.07007491,-0.12196 900,0.00872106,-0.03997260,-0.00018679,0.00566021,-0.00128882,-0.00178 425,0.00011576,-0.00081619,0.00128879,0.00022838,-0.00153709,-0.000317 73,0.00000047,-0.00248146,-0.00128180,-0.00029337,0.00247730,-0.006494 21,-0.00109078,-0.00045608,0.00044493,0.00016768,-0.00054614,-0.000692 85,-0.00012093,-0.00023870,-0.00020386,-0.00001807,0.00011438,-0.00032 616,-0.00003576,-0.00210999,0.00050504,0.00014892,0.06512099,0.1088801 1,0.00833692,-0.00475223,0.00138363,-0.00071722,0.00088726,-0.00015636 ,-0.00070650,0.00000779,-0.00042642,0.00000576,-0.00014261,0.00008519, 0.00004565,-0.00011319,-0.00018816,0.00571993,0.00683796,-0.02278590,- 0.00032675,0.00152194,-0.00121246,0.00002458,-0.00098510,0.00002616,0. 08575826,0.01021422,-0.07365297,0.00176441,-0.00041561,0.01287944,-0.0 0009076,-0.00147273,0.00037615,0.00008440,0.00065521,-0.00025754,-0.00 074284,0.00020225,0.00006503,0.00011140,-0.00086615,-0.00125169,0.0009 9654,0.00077592,0.00250478,-0.00008257,0.00004791,0.00035823,-0.000015 44,0.00007367,-0.00024702,-0.00005733,-0.00001842,0.00010695,0.0000338 2,-0.00001221,0.00007012,-0.00084651,-0.00020852,-0.00024197,-0.107080 34,-0.01025630,0.06763900,0.00217265,-0.00128427,-0.00053153,-0.000135 32,0.00079720,-0.00019879,-0.00036732,-0.00002119,-0.00023650,0.000005 24,-0.00009600,0.00008895,0.00006319,-0.00010789,-0.00020297,-0.000444 79,0.00319383,-0.00701820,-0.00025149,0.00087125,-0.00088236,0.0000923 2,0.00008363,-0.00009561,-0.13805460,0.02072383,0.01220203,0.01158269, -0.00615794,-0.00194154,-0.00173849,-0.00166168,-0.00015896,0.00060013 ,-0.00105235,-0.00026902,0.00048195,-0.00043443,-0.00013378,0.00106250 ,0.00046859,0.00023932,-0.00321585,-0.00214426,0.00055996,0.00072389,- 0.00228541,-0.00006313,-0.00002358,0.00004349,0.00001227,0.00008478,-0 .00010164,-0.00002424,-0.00007907,-0.00023249,-0.00004817,0.00048593,- 0.00070187,-0.00012713,-0.08177650,0.05670841,0.00808449,0.41382015,-0 .00190647,0.00336923,0.00202307,0.00060992,-0.00155290,0.00042974,0.00 065733,0.00009332,0.00052240,-0.00000795,0.00015033,-0.00015539,-0.000 12432,0.00013098,0.00026895,0.00493815,-0.00249526,0.00669518,0.000172 45,-0.00101841,0.00091432,-0.00008168,-0.00041135,0.00059645,0.0479269 3,-0.17861623,-0.01495441,0.02250645,-0.04401002,0.00143444,-0.0072366 6,-0.00220076,0.00025795,0.00073081,-0.00202957,-0.00090912,0.00010131 ,-0.00077707,-0.00012152,0.00039851,-0.00059125,-0.00029235,0.00025449 ,-0.00302657,-0.00035570,-0.00074016,-0.00193907,0.00008805,-0.0003455 4,-0.00017291,0.00001993,-0.00011595,-0.00023155,-0.00000021,-0.000241 18,-0.00085262,-0.00015388,0.00023599,0.00070213,0.00030762,0.04662092 ,0.00941474,-0.00291462,0.12578503,0.55701939,0.00595517,-0.00169907,- 0.00324247,-0.00106700,0.00089027,-0.00011617,-0.00046667,-0.00011342, -0.00036954,0.00003893,-0.00010928,0.00006831,0.00011412,0.00004413,0. 00002933,-0.01087556,0.01106092,-0.01077803,-0.00103061,0.00145946,-0. 00087809,-0.00129307,0.00019029,0.00098553,0.00462735,-0.00774255,-0.0 5149871,0.00073574,-0.00550077,0.00639371,-0.00057672,0.00008364,0.001 31376,-0.00020999,-0.00024170,-0.00025835,0.00005392,0.00001594,0.0000 0555,-0.00003777,-0.00018522,-0.00044771,0.00094795,0.00015432,0.00014 146,0.00011423,0.00004147,0.00027549,-0.00003291,-0.00002648,0.0000122 3,-0.00000809,-0.00002810,0.00006569,-0.00001583,-0.00004830,-0.000122 77,0.00006018,0.00015590,-0.00002234,0.01524374,-0.00795080,0.01876991 ,0.00857559,0.03384892,0.05082654,-0.00011369,0.00001948,-0.00020375,- 0.00002430,0.00006387,-0.00002411,-0.00001257,-0.00000707,-0.00001309, 0.00000709,-0.00000653,0.00001700,0.00000539,-0.00000346,-0.00000166,- 0.00038072,0.00016370,0.00016830,-0.00000419,0.00001880,-0.00002698,-0 .00000526,0.00004404,-0.00009811,0.02009849,0.02829561,0.00124821,-0.0 0285558,0.00319494,0.00001653,0.00066118,0.00068199,0.00011439,-0.0001 4187,0.00017483,0.00011114,-0.00008682,-0.00007640,-0.00002813,0.00023 517,-0.00016079,0.00001512,-0.00056788,-0.00011661,0.00007283,0.000528 64,-0.00015106,-0.00012754,-0.00001157,-0.00000576,0.00000196,0.000019 18,-0.00002721,-0.00001959,0.00002983,0.00007194,0.00000685,-0.0000110 2,0.00002383,-0.00002923,-0.00241389,-0.00366882,-0.00029990,-0.205088 40,-0.24013837,-0.02085272,0.19013279,0.00100086,-0.00054831,-0.000077 24,-0.00012947,0.00016770,-0.00005534,-0.00011571,-0.00000046,-0.00008 445,0.00000588,-0.00002212,0.00001363,0.00002004,-0.00001674,-0.000038 25,-0.00065473,0.00173338,-0.00201299,-0.00015620,0.00034248,-0.000211 73,-0.00010236,0.00000013,0.00013398,-0.01928134,-0.05010216,-0.001343 53,0.00482878,-0.00202998,-0.00037913,-0.00106366,-0.00072634,0.000028 30,0.00052972,-0.00016551,-0.00006937,0.00001151,0.00013514,0.00005176 ,-0.00015762,0.00011730,-0.00000165,0.00092907,0.00075786,0.00001035,- 0.00030003,0.00016511,0.00004421,0.00000951,-0.00000584,-0.00000285,-0 .00001354,0.00002137,0.00000599,-0.00007246,-0.00008872,-0.00003018,0. 00014160,-0.00008181,-0.00002590,-0.00464506,0.00900240,0.00093353,-0. 19239384,-0.33095458,-0.02429956,0.21160905,0.37229966,-0.00067518,0.0 0006186,-0.00015808,0.00004827,-0.00000175,-0.00001642,0.00004024,-0.0 0000811,0.00002541,0.00000015,0.00000754,0.00001624,-0.00001120,-0.000 00147,0.00000074,-0.00001677,-0.00138342,0.00060623,0.00015948,-0.0002 1108,0.00008762,0.00014081,-0.00003690,-0.00006880,-0.00119979,0.00106 664,0.00264269,0.00014506,-0.00081581,0.00314090,0.00005446,0.00021460 ,0.00055739,-0.00019001,-0.00003320,-0.00028274,0.00012060,-0.00008408 ,0.00001302,0.00002235,0.00013613,0.00013620,0.00009589,-0.00004837,-0 .00002545,-0.00011733,-0.00002621,-0.00022587,0.00000114,0.00000444,0. 00000834,-0.00000216,0.00000545,-0.00001310,0.00000258,0.00001572,-0.0 0006624,0.00000518,-0.00003426,0.00010193,-0.00074559,0.00131165,-0.00 384410,-0.01783070,-0.02754980,-0.01115334,0.01995249,0.02741042,0.008 51743\\0.00001479,0.00000571,-0.00000014,-0.00000154,-0.00000176,0.000 00204,0.00000259,0.00000293,-0.00000221,-0.00000355,-0.00000020,0.0000 0084,0.00000065,-0.00000434,0.00000139,-0.00000386,-0.00000239,-0.0000 0638,-0.00000201,-0.00000322,0.,-0.00000444,0.00000412,0.00000430,-0.0 0001115,0.00000206,-0.00000419,0.00000099,0.00000237,0.00000680,0.0000 0283,0.00000359,-0.00000631,0.00000364,0.00000113,-0.00000189,0.000004 57,-0.00000160,-0.00000143,0.00000205,-0.00000316,0.00000020,-0.000002 29,-0.00000126,-0.00000216,-0.00000319,-0.00000412,0.00000319,0.000002 26,-0.00000607,0.00000130,0.00000615,-0.00000255,-0.00000279,0.0000056 2,0.00000311,-0.00000544,0.00000076,0.00000516,-0.00000103,-0.00000574 ,0.00000091,0.00000586,-0.00000173,-0.00000206,0.00000130,-0.00000739, 0.00000163,0.00000677\\\@ The archive entry for this job was punched. TO SUSPECT YOUR OWN MORTALITY IS TO KNOW THE BEGINNING OF TERROR. TO LEARN IRREFUTABLY THAT YOU ARE MORTAL IS TO KNOW THE END OF TERROR. -- JESSICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 4 hours 9 minutes 21.9 seconds. Elapsed time: 0 days 0 hours 20 minutes 48.8 seconds. File lengths (MBytes): RWF= 361 Int= 0 D2E= 0 Chk= 25 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 29 13:19:52 2020.